CAS 29051-44-3 6-Phenylnicotinic acid (HCID 120118)

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Basic information

CAS: 29051-44-3
Standard SMILES: O=C(O)c1ccc(-c2ccccc2)nc1
InChIKey: DLFLQXUYRFIFOK-UHFFFAOYSA-N
Molecular formula: C12H9NO2
Average molar mass: 199.2 g/mol
Monoisotopic mass: 199.06332853

Names & identifiers

Preferred name: 6-Phenylnicotinic acid
IUPAC: 6-phenylpyridine-3-carboxylic acid
English name: 6-Phenylnicotinic acid
Molecular formula: C12H9NO2
Molecular weight: 199.21

Names & synonyms

6-Phenylnicotinic acid29051-44-3EINECS 249-386-4RefChem:105236249-386-46-phenylpyridine-3-carboxylic acid3-Pyridinecarboxylic acid, 6-phenyl-MFCD030861282-phenyl-5-pyridinecarboxylic acidCHEMBL2316892DTXSID80951647AKOS006345714

Show more names

Compound Fr128876-phnylnicotinic acid6-Phenylnicotinic acid 90%6-Phenylnicotinic acid, 90+%6-phenylpyridine-3-carboxylicaci6-PHENYLPYRIDIN-3-YLCARBOXYLIC ACID

CS-0145812P2454Q274565016-Phenyl-nicotinic acid6-phenyl-3-pyridinecarboxylic acid6P34i8x6-phenyl nicotinic acid

Database identifiers

CAS: 29051-44-3
PubChem CID: 120118
DTXSID: DTXSID80951647
ChEMBL: CHEMBL2316892
EC Number: 249-386-4
Nikkaji: J286.508D

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 224

Physicochemical properties

Melting point: 243 °C · 243 °C
Boiling point: 388.1 · 388.1±30.0 °C(Predicted)
Density: 1.241 · 1.241±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 2.19 · 2.19±0.10(Predicted)
color: White to Light yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Note: Harmful
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.