Compound: ANISOLE
SMILES: O(c1ccccc1)C
InChIKey: RDOXTESZEPMUJZ-UHFFFAOYSA-N
Synonyms: ANISOLE, Methoxybenzene, 100-66-3, Benzene, methoxy-, Methyl phenyl ether, Phenoxymethane, Anisol, Phenyl methyl ether, Anizol, Phenol methyl ether, Ether, methyl phenyl, Benzene, methoxy, FEMA No. 2097, B3W693GAZH, NSC-7920, DTXSID4041608, CHEBI:16579, RefChem:5555, DTXCID2021608, 202-876-1, 4-methoxybenzene, HSDB 44, Methoxy-Benzene, methylphenyl ether, NSC 7920, MFCD00008354, Ether, methyl phenyl-, M03556, FEMA Number 2097, EINECS 202-876-1, UN2222, UNII-B3W693GAZH, Methoxybenzine, anisole-, AI3-00042, 4-methoxy benzene, Methyl phenyl-Ether, Anisole, 8CI, Methoxy-Benzeneanisole, A1JFW, ANISOLE [FHFI], ANISOLE [HSDB], ANISOLE [FCC], ANISOLE [MI], Methoxy-benzene (anisol), ANISOLE [USP-RS], bmse010217, EC 202-876-1, SCHEMBL1204, SCHEMBL1205, SCHEMBL1413, SCHEMBL2370, SCHEMBL2699, WLN: 1OR, Anisole, analytical standard, Anisole, anhydrous, 99.7%, SCHEMBL134989, SCHEMBL148512, SCHEMBL481022, SCHEMBL497674, CHEMBL278024, SCHEMBL1178888, SCHEMBL1387910, SCHEMBL1712973, SCHEMBL2874113, SCHEMBL2875823, SCHEMBL6000054, SCHEMBL7100899, SCHEMBL12015260, SCHEMBL15987729, Anisole, ReagentPlus(R), 99%, NSC7920, CHEBI:192244, METHOXY-BENZENE  (ANISOL), Anisole, >=99%, FCC, FG, BDBM50386177, EBC-03077, MSK001105, STL263485, AKOS000120161, CCG-266043, FA47253, UN 2222, Anisole [UN2222]  [Flammable liquid], MSK001105-1000M, LS-13275, DB-003588, A0492, NS00003297, EN300-16114, C01403, Methoxybenzene Solution in Methanol, 1000ug/mL, Q312244, Z53833865, F1908-0172, Anisole, United States Pharmacopeia (USP) Reference Standard, InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H, Anisole, Pharmaceutical Secondary Standard; Certified Reference Material
Theoretical properties:
molecular_formula: C7H8O
molecular_weight: 108.14 g/mol
exact_mass: 108.057514874 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: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: MOBILE LIQUID, CLEAR STRAW COLOR
color: MOBILE LIQUID, CLEAR STRAW COLOR
odor: SWEET ANISE-LIKE ODOR
boiling_point: 155.5 °C AT 760 MM HG
melting_point: -37.3 °C
density: 0.9956 AT 18 °C/4 °C
solubility: SOLUBLE IN ALCOHOL AND ETHER
flash_point: 125 °F (NFPA, 2010)
vapor_pressure: 3.54 [mmHg]
Descriptions:
pubchem: Anisole is a monomethoxybenzene that is benzene substituted by a methoxy group. It has a role as a plant metabolite.
chebi: A monomethoxybenzene that is benzene substituted by a methoxy group.
chembl: ANISOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Anisole, or methoxybenzene, is an organic compound with the formula CH3OC6H5.  It is a colorless liquid with a smell reminiscent of anise seed, and in fact many of its derivatives are found in natural and artificial fragrances. The compound is mainly made synthetically and is a precursor to other synthetic compounds. Structurally, it is an ether (−O−) with a methyl (−CH3) and phenyl (−C6H5) group attached.  Anisole is a standard reagent of both practical and pedagogical value.