Compound: PHENANTHRENE
SMILES: c12c3c(ccc1cccc2)cccc3
InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
Synonyms: PHENANTHRENE, 85-01-8, Phenanthren, Phenanthracene, Phenanthrin, Ravatite, Phenantrin, DTXSID6024254, NSC-26256, 448J8E5BST, (3)HELICENE, DTXCID904254, CHEBI:28851, NSC26256, RefChem:6480, 201-581-5, 695-039-9, MFCD00001168, CHEMBL46730, Phenanthrene-13C2, Phenanthrene 10 microg/mL in Cyclohexane, Phenanthrene 200 microg/mL in Isooctane, Phenanthrene 10 microg/mL in Acetonitrile, Phenanthrene 100 microg/mL in Acetonitrile, Phenanthren [German], 1173018-81-9, CAS-85-01-8, Phenanthrene, pure, PEY, CCRIS 1233, HSDB 2166, EINECS 201-581-5, NSC 26256, UNII-448J8E5BST, AI3-00790, 9-Phenanthrene, phenanthrene-ring, Phenanthrene 13C6, Phenanthrene, 98%, Coal tar pitch volatiles: phenanthrene, Phenanthrene (Standard), Phenanthrene Zone Refined, PHENANTHRENE [MI], 9,10-Dehydrophenanthrene, bmse000560, PHENANTHRENE [HSDB], PHENANTHRENE [IARC], SCHEMBL7643, SCHEMBL25021, SCHEMBL25063, SCHEMBL25108, SCHEMBL25131, SCHEMBL25413, SCHEMBL70608, MLS002454437, SCHEMBL365815, SCHEMBL510515, SCHEMBL510738, SCHEMBL512301, SCHEMBL535742, SCHEMBL578564, orb3140009, SCHEMBL1587165, SCHEMBL1587229, SCHEMBL1929910, SCHEMBL2407426, SCHEMBL2407703, SCHEMBL2407923, SCHEMBL2407940, SCHEMBL2408151, SCHEMBL2408173, SCHEMBL2408338, SCHEMBL2408455, SCHEMBL2409851, SCHEMBL2410704, SCHEMBL2411016, SCHEMBL2411360, SCHEMBL2412853, SCHEMBL2413326, SCHEMBL4112223, SCHEMBL7199237, WLN: L B666J, SCHEMBL17044556, SCHEMBL17044558, SCHEMBL17044559, SCHEMBL17044568, SCHEMBL17044580, SCHEMBL17044582, SCHEMBL17044585, SCHEMBL17044588, SCHEMBL17044592, SCHEMBL17044594, SCHEMBL17044600, SCHEMBL17044605, SCHEMBL17044607, SCHEMBL17044610, SCHEMBL17044615, SCHEMBL17044620, SCHEMBL17044621, SCHEMBL17044624, SCHEMBL17044626, SCHEMBL17044636, SCHEMBL20300650, SCHEMBL29358486, SCHEMBL29477074, SCHEMBL30932938, HY-B1727R, MSK4315, PDK0376, HMS2268O22, HY-B1727, MAC77068, Tox21_201638, Tox21_300573, BDBM50159266, EBC-03495, SBB058516, STL453632, AKOS008967330, Phenanthrene (purified by sublimation), Phenanthrene, zone-refined, >=99.5%, NCGC00091177-01, NCGC00091177-02, NCGC00091177-03, NCGC00091177-04, NCGC00254398-01, NCGC00259187-01, Phenanthrene, sublimed grade, >=99.5%, AC-11346, AS-12847, SMR000112025, SY011136, DB-043112, CS-0013733, NS00009484, P0079, P0331, P1310, P2877, ST50827630, EN300-18073, Phenanthrene Zone Refined (number of passes:30), F240737, Q422037, Z57139327, Phenanthrene, certified reference material, TraceCERT(R), Phenanthrene, purum, for fluorescence, >=97.0% (HPLC), Phenanthrene, analytical standard, for environmental analysis, InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10
Theoretical properties:
molecular_formula: C14H10
molecular_weight: 178.23 g/mol
exact_mass: 178.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 14
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Monoclinic plates from alcohol
color: Monoclinic plates from alcohol
odor: Faint aromatic odor
boiling_point: 642 °F at 760 mmHg (NTP, 1992)
melting_point: 212 °F (NTP, 1992)
density: 1.025 (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 79 °F (NTP, 1992)
flash_point: 340 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 68 °F (NTP, 1992)
Descriptions:
pubchem: Phenanthrene is a polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'. It has a role as a mouse metabolite and an environmental contaminant. It is a member of phenanthrenes, an ortho-fused polycyclic arene and an ortho-fused tricyclic hydrocarbon.
chebi: A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'
chembl: PHENANTHRENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: Phenanthrene is a polycyclic aromatic hydrocarbon (PAH) with formula C14H10, consisting of three fused benzene rings. It is a colorless, crystal-like solid, but can also appear yellow. Phenanthrene is used to make dyes, plastics, pesticides, explosives, and drugs. It has also been used to make bile acids, cholesterol and steroids.
Phenanthrene occurs naturally and also is a man-made chemical. Commonly, humans are exposed to phenanthrene through inhalation of cigarette smoke, but there are many routes of exposure. Animal studies have shown that phenanthrene is a potential carcinogen. However, according to IARC, it is not identified as a probable, possible or confirmed human carcinogen.
Phenanthrene's three fused rings are angled as in the phenacenes, rather than straight as in the acenes. The compounds with a phenanthrene skeleton but with nitrogen atoms in place of CH sites are known as phenanthrolines.