6-Phenylnicotinic Acid - CAS 29051-44-3

Catalog:	BB020062
Product Name:	6-Phenylnicotinic Acid
CAS:	29051-44-3
Synonyms:	6-phenyl-3-pyridinecarboxylic acid; 6-phenylpyridine-3-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	6-phenylpyridine-3-carboxylic acid
Description:	6-Phenylnicotinic Acid (CAS# 29051-44-3) is a useful research chemical.
Molecular Weight:	199.21
Molecular Formula:	C12H9NO2
Canonical SMILES:	C1=CC=C(C=C1)C2=NC=C(C=C2)C(=O)O
InChI:	InChI=1S/C12H9NO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChI Key:	DLFLQXUYRFIFOK-UHFFFAOYSA-N
Boiling Point:	388.1 °C at 760 mmHg
Density:	1.241 g/cm³
MDL:	MFCD03086128
LogP:	2.44680

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GHS Hazard Statement:	H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	224
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.063328530
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	199.063328530
Rotatable Bond Count:	2
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2