2-Methylbenzhydrol

HCID 95659

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5472-13-9
표준 SMILES: Cc1ccccc1C(O)c1ccccc1
InChIKey: MXHXXJOHFRHBFB-UHFFFAOYSA-N
분자식: C14H14O
평균 분자량: 198.26 g/mol
단동위원소 질량: 198.10446507

개요

metabolite of orphenadrine; structure

이름 및 식별자

우선 이름: 2-Methylbenzhydrol
IUPAC: (2-methylphenyl)-phenylmethanol
영어명: 2-Methylbenzhydrol
분자식: C14H14O
분자량: 198.26

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 184

실험 및 물리화학적 성질

LogP3.06

물리화학적 성질

녹는점: 93 · 93-95 °C (lit.)
끓는 점: 323 °C · 323 °C (lit.)
밀도: 1.0074 · 1.0074 (rough estimate)
굴절률: 1.5381 · 1.5381 (estimate)
인화점: 323 °C · 323°C
저장 조건: Sealed in dry,Room Temperature
용해도: 아세톤(약간 용해됨), 클로로포름(약간 용해됨), DMSO(약간 용해됨), 에탄올(약간 용해됨),
산도 계수 (pKa): 13.56 · 13.56±0.20(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
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
EPA: 2 · Benzenemethanol, 2-methyl-.alpha.-phenyl- (5472-13-9)

화학적 성질

almost white adhering powder

안전 및 규제

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29062990
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야

용도A metabolite of the antihistaminic Orphenadrine (O695300).

일반 설명2-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.