α-Phenyl-o-toluic acid - CAS 612-35-1

Catalog:	BB031012
Product Name:	α-Phenyl-o-toluic acid
CAS:	612-35-1
Synonyms:	2-benzylbenzoic acid

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Computed Properties

IUPAC Name:	2-benzylbenzoic acid
Description:	α-Phenyl-o-toluic acid (CAS# 612-35-1) is a useful research chemical.
Molecular Weight:	212.24
Molecular Formula:	C14H12O2
Canonical SMILES:	C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O
InChI:	InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChI Key:	FESDHLLVLYZNFY-UHFFFAOYSA-N
Boiling Point:	363.2 °C at 760 mmHg
Density:	1.17 g/cm³
LogP:	2.97560

Publication Number	Title	Priority Date
CN-113354509-A	Solvent method toluene oxidation coproduction benzaldehyde benzoic acid benzyl propionate	20210611
CN-113248407-A	Multifunctional aromatic amine compound and preparation method and application thereof	20210520
CN-113069397-A	Processing technology and using method of black-resistant face cream for low-latitude areas	20210412
CN-113070096-A	Biomass oxidative cracking catalyst based on modified H-Beta molecular sieve, and preparation method and application thereof	20210322
CN-112375038-A	Preparation method of dibenzozepine	20201210

PMID	Publication Date	Title	Journal
22649270	20120501	Contribution of CoA ligases to benzenoid biosynthesis in petunia flowers	The Plant cell
22268153	20120401	Volatile emissions of scented Alstroemeria genotypes are dominated by terpenes, and a myrcene synthase gene is highly expressed in scented Alstroemeria flowers	Journal of experimental botany
21569431	20110512	Differential phylogenetic expansions in BAHD acyltransferases across five angiosperm taxa and evidence of divergent expression among Populus paralogues	BMC genomics
21343428	20110401	Polymethylated myricetin in trichomes of the wild tomato species Solanum habrochaites and characterization of trichome-specific 3'/5'- and 7/4'-myricetin O-methyltransferases	Plant physiology
21485375	20110301	Contact and fumigant toxicity of cinnamaldehyde and cinnamic acid and related compounds to Dermatophagoides farinae and Dermatophagoides pteronyssinus (Acari: Pyroglyphidae)	Journal of medical entomology

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	231
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.083729621
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	212.083729621
Rotatable Bond Count:	3
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3