3-Benzylbenzoic Acid - CAS 620-54-2

Catalog:	BB031397
Product Name:	3-Benzylbenzoic Acid
CAS:	620-54-2
Synonyms:	3-(phenylmethyl)benzoic acid; 3-benzylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-benzylbenzoic acid
Description:	3-Benzylbenzoic Acid (CAS# 620-54-2) is a useful research chemical.
Molecular Weight:	212.24
Molecular Formula:	C14H12O2
Canonical SMILES:	C1=CC=C(C=C1)CC2=CC=CC(=C2)C(=O)O
InChI:	InChI=1S/C14H12O2/c15-14(16)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)
InChI Key:	WHUFYYNKCXXKSU-UHFFFAOYSA-N
LogP:	2.97560

Publication Number	Title	Priority Date
WO-2020022524-A1	Cellulose monolith production method, and cellulose monolith obtained by said production method	20180726
JP-WO2020022524-A1	A method for producing a cellulose monolith and a cellulose monolith obtained by the method.	20180726
EP-3816163-A1	Cell necrosis inhibitor, preparation method therefor and use thereof	20180626
TW-201932448-A	K's prodrugs and their compositions and uses	20180110
US-10683262-B2	Ketamine derivatives and compositions thereof	20180110

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GHS Hazard Statement:	H302 (100%): 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:	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:	3.9