Compound: benzaldehyde
SMILES: O=Cc1ccccc1
InChIKey: HUMNYLRZRPPJDN-UHFFFAOYSA-N
Synonyms: benzaldehyde, 100-52-7, Benzoic aldehyde, Phenylmethanal, Benzenecarbonal, Benzenecarboxaldehyde, Benzenemethylal, Benzaldehyde FFC, Benzene carbaldehyde, Benzene carboxaldehyde, benzanoaldehyde, Benzylaldehyde, NCI-C56133, Benzoic acid aldehyde, FEMA No. 2127, Caswell No. 076, Phenylformaldehyde, DTXSID8039241, NSC-7917, EPA Pesticide Chemical Code 008601, TA269SD04T, DTXCID90134, CHEBI:17169, NSC7917, Bitter almond oil,, RefChem:6618, 202-860-4, Benzoyl hydride, Benzaldehyde-alpha-d1, Benzadehyde, Benzyaldehyde, NSC 7917, 55279-75-9, C7H6O, Benzaldehyde [NF], Benzaldehyde-formyl-d, Benzaldehyde, methyl-, CHEMBL15972, Phenylmethanal benzenecarboxaldehyde, Benzaldehyde (NF), MFCD00003299, MFCD00801585, NCGC00091819-01, NCGC00091819-02, 28106-59-4, benzaldehyd, Benzaldehyde (natural), Benzaldhyde, Benzene methylal, BDBM50139371, Benzaldehyde CRS, CAS-100-52-7, CCRIS 2376, HSDB 388, EINECS 202-860-4, UN1990, benzaidehyde, benzaldehvde, benzaldehye, benzaldeyde, UNII-TA269SD04T, phenyl-methanone, AI3-09931, Aromatic aldehyde, Benzoylwasserstoff, (phenyl)methanone, benzenecarbaldehyde, PhCHO, 2vj1, WLN: VHR, BENZALDEHYDE [II], BENZALDEHYDE [MI], SCHEMBL573, SCHEMBL813, BENZALDEHYDE [FCC], BENZALDEHYDE [FHFI], BENZALDEHYDE [HSDB], EC 202-860-4, BENZALDEHYDE [VANDF], SCHEMBL21341, BENZALDEHYDE [MART.], ghl.PD_Mitscher_leg0.170, orb104617, BENZALDEHYDE [USP-RS], Benzaldehyde, AR, >=99%, Benzaldehyde, LR, >=99%, Benzyl Alcohol EP Impurity A, BIDD:ER0249, SCHEMBL623568, SCHEMBL972702, SCHEMBL1378977, SCHEMBL1378978, SCHEMBL3844153, BDBM60953, Benzaldehyde, analytical standard, Ald3-H_000012, BENZALDEHYDE [USP IMPURITY], Benzaldehyde, >=98%, FG, FCC, DGA48914, Ald3.1-H_000160, Ald3.1-H_000479, Ald3.1-H_000798, Tox21_113069, Tox21_113244, Tox21_200634, s5574, STL194067, Benzaldehyde, for synthesis, 95.0%, AKOS000119172, Benzaldehyde [UN1990]  [Class 9], CCG-266041, FB01859, NA 1989, Benzaldehyde, purum, >=98.0% (GC), Benzaldehyde, ReagentPlus(R), >=99%, NCGC00091819-03, NCGC00258188-01, FENTANYL IMPURITY E [EP IMPURITY], FF170798, PS-11959, Benzaldehyde, natural, >=98%, FCC, FG, DB-023673, Benzaldehyde, SAJ special grade, >=98.0%, NS00008510, TRIBENOSIDE IMPURITY C [EP IMPURITY], Benzaldehyde, Vetec(TM) reagent grade, 98%, Formyl polystyrene resin - 0.8-1.5 mmol/g, Benzaldehyde 1000 microg/mL in Dichloromethane, Benzaldehyde 2000 microg/mL in Dichloromethane, Benzaldehyde, puriss. p.a., >=99.0% (GC), BENZYL ALCOHOL IMPURITY A [EP IMPURITY], C00193, C00261, D02314, F053257, FENTANYL CITRATE IMPURITY E [EP IMPURITY], Q372524, SR-01000944375, AMFETAMINE SULFATE IMPURITY D [EP IMPURITY], Benzaldehyde, purified by redistillation, >=99.5%, SR-01000944375-1, BENZALKONIUM CHLORIDE IMPURITY B [EP IMPURITY], Benzoyl peroxide, hydrous Impurity A [EP IMPURITY], GLYCOPYRRONIUM BROMIDE IMPURITY F [EP IMPURITY], Benzalkonium chloride solution Impurity B [EP Impurity], F1294-0144, HYDROUS BENZOYL PEROXIDE IMPURITY A [EP IMPURITY], InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6, Benzaldehyde, European Pharmacopoeia (EP) Reference Standard, Benzaldehyde, United States Pharmacopeia (USP) Reference Standard, Benzaldehyde, Pharmaceutical Secondary Standard; Certified Reference Material, 26006-39-3, Benzaldehyde; Benzalkonium Chloride EP Impurity B; Glycopyrronium Bromide EP Impurity F; Tribenoside EP Impurity C
Theoretical properties:
molecular_formula: C7H6O
molecular_weight: 106.12 g/mol
exact_mass: 106.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Strongly refractive liquid, becoming yellowish on keeping
color: Strongly refractive liquid, becoming yellowish on keeping
odor: Characteristic odor or volatile oil of almond
boiling_point: 354 °F at 760 mmHg (NTP, 1992)
melting_point: -15 °F (NTP, 1992)
density: 1.046 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: less than 0.1 mg/mL at 67.1 °F (NTP, 1992)
flash_point: 148 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 79.2 °F ; 5 mmHg at 122.2 °F; 10 mmHg at 144 °F (NTP, 1992)
Descriptions:
pubchem: Benzaldehyde is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, a plant metabolite and an EC 3.5.5.1 (nitrilase) inhibitor.
chebi: An arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes.
chembl: BENZALDEHYDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Benzaldehyde (C6H5CHO) is an organic compound consisting of a benzene ring with a formyl substituent. It is among the simplest aromatic aldehydes and one of the most industrially useful.
It is a colorless liquid with a characteristic odor similar to that of bitter almonds and cherry, and is commonly used in cherry-flavored sodas. A component of bitter almond oil, benzaldehyde can be extracted from a number of other natural sources. Synthetic benzaldehyde is the flavoring agent in imitation almond extract, which is used to flavor cakes and other baked goods.