2-Methylbenzhydrol

HCID 95659

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Basic information

CAS: 5472-13-9
Standard SMILES: Cc1ccccc1C(O)c1ccccc1
InChIKey: MXHXXJOHFRHBFB-UHFFFAOYSA-N
Molecular formula: C14H14O
Average molar mass: 198.26 g/mol
Monoisotopic mass: 198.10446507

Overview

metabolite of orphenadrine; structure

Names & identifiers

Preferred name: 2-Methylbenzhydrol
IUPAC: (2-methylphenyl)-phenylmethanol
English name: 2-Methylbenzhydrol
Molecular formula: C14H14O
Molecular weight: 198.26

Names & synonyms

2-Methylbenzhydrol5472-13-9o-Methylbenzhydrol(2-Methylphenyl)phenylmethanol6ZBN87Y7J6NSC-27910Benzenemethanol, 2-methyl-alpha-phenyl-DTXSID40884169RefChem:475968DTXCID80216849226-810-6Phenyl(o-tolyl)methanol

Show more names

Orphenadrine EP Impurity AAURORA KA-7055TIMTEC-BB SBB005873o-Methyl benzhydrol2-Methylbenzhydrol>(S)-2-Methylbenzhydrol(R)-2-MethylbenzhydrolPHENYL-O-TOLYL-METHANOL

(2-methylphenyl)-phenylmethanol(2-methylphenyl)(phenyl)methanolBenzhydrol, 2-methyl-Benzenemethanol, 2-methyl-.alpha.-phenyl-Benzenemethanol, 2-methyl-a-phenyl-MFCD00004490NSC 27910(2-methylphenyl)phenylmethan-1-ol

Database identifiers

CAS: 5472-13-9
PubChem CID: 95659
DTXSID: DTXSID40884169
UNII: 6ZBN87Y7J6
EC Number: 226-810-6
Nikkaji: J210.551I

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 184

Experimental & physicochemical properties

LogP3.06

Physicochemical properties

Melting point: 93 · 93-95 °C (lit.)
Boiling point: 323 °C · 323 °C (lit.)
Density: 1.0074 · 1.0074 (rough estimate)
refractive index: 1.5381 · 1.5381 (estimate)
Flash point: 323 °C · 323°C
storage temp.: Sealed in dry,Room Temperature
solubility: Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Ethanol (Slightly),
pka: 13.56 · 13.56±0.20(Predicted)
form: Solid
color: White to Off-White
BRN: 1952703 · 1952703
InChI: 1S/C14H14O/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,14-15H,1H3
InChIKey: MXHXXJOHFRHBFB-UHFFFAOYSA-N
SMILES: Cc1ccccc1C(O)c2ccccc2
CAS DataBase Reference: 5472 · 5472-13-9(CAS DataBase Reference)
FDA UNII: 6 ZBN87Y7J6 · 6ZBN87Y7J6
EPA Substance Registry System: 2 · Benzenemethanol, 2-methyl-.alpha.-phenyl- (5472-13-9)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29062990 · 29062990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29062990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenemethanol, 2-methyl-.alpha.-phenyl-: INACTIVE

Applications

UsesA metabolite of the antihistaminic Orphenadrine (O695300).

General Description2-Methylbenzhydrol on etherification with tropine yields tropinyl 2-methyl-benzhydryl ether hydrobromide (BS 6825). It also undergoes reduction in acetic acid containing iodine and aqueous hypophosphorous acid to yield diphenylmethanes.