Benzhydrol (HCID 7037)

개요

Diphenylmethanol is a secondary alcohol that is diphenylmethane which carries a hydroxy group at position 1. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It is a member of benzyl alcohols and a secondary alcohol. It derives from a hydride of a diphenylmethane.

이름 및 식별자

우선 이름: Benzhydrol
IUPAC: diphenylmethanol
현지명: 벤즈히드롤
영어명: Benzhydrol
분자식: C13H12O
분자량: 184.24

이름 및 동의어

DiphenylmethanolBENZHYDROL91-01-0DiphenylcarbinolBenzohydrolHydroxydiphenylmethaneDiphenyl carbinolDiphenylmethyl alcoholalpha-PhenylbenzenemethanolBenzenemethanol, alpha-phenyl-S4HQ1H8OWDDTXSID2059015

이름 더 보기

디페닐메탄올벤즈하이드롤벤즈히드롤benzydrolNSC 32150BNEZHYDROLBenzhydrol >

CHEBI:156087NSC-32150RefChem:565239DTXCID6048707202-033-8Benzhydryl alcoholBenzenemethanol, .alpha.-phenyl-diphenyl methanol

데이터베이스 식별자

CAS: 91-01-0
PubChem CID: 7037
DTXSID: DTXSID2059015
ChEMBL: CHEMBL2386190
ChEBI: CHEBI:156087
UNII: S4HQ1H8OWD
EC Number: 202-033-8
Nikkaji: J3.920I

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 137

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Aromatic Compounds

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.67

Vapor Pressure0.0000273 [mmHg]

Physical DescriptionSolid; [Merck Index] White crystalline powder; Odorless; [Alfa Aesar MSDS]

Collision Cross Section130.01 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 65 · 65-67 °C (lit.)
끓는 점: 297 · 297-298 °C (lit.)
밀도: 1.012 · 1.0120 (rough estimate)
증기압: 0.000076 hPa · 0.000076 hPa (20 °C)
굴절률: 1.5727 · 1.5727 (estimate)
인화점: 160 °C · 160 °C
저장 조건: 30 °C · Store below +30°C.
용해도: 0.52 g/l · 0.52g/l 불용성
물리적 상태: 결정질 고체
산도 계수 (pKa): 13.55 · 13.55±0.20(Predicted)
색상: 흰색에서 베이지색
냄새: 100 %에서 · 100.00%에서. 잡초가 많은 녹색 장미
냄새 유형: 녹색
수용성: 물에 약간 용해됩니다.
Merck: 14 · 14,1090
BRN: 1424379 · 1424379
Henry's Law Constant: 3.8 · 3.8×102 mol/(m3Pa) at 25℃, Ebert et al. (2023)
안정성: 안정적인. 타기 쉬운. 강한 산화제, 산 염화물, 산 무수물, 산과 호환되지 않습니다.
화장품 원료 기능: 향수
InChI: 1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
InChIKey: QILSFLSDHQAZET-UHFFFAOYSA-N
SMILES: OC(c1ccccc1)c2ccccc2
LogP: 2.67 · 2.670
NIST: Benzenemethanol, «alpha»-phenyl-(91-01-0)
EPA: Benzenemethanol, .alpha.-phenyl- (91-01-0)

화학적 성질 · 1건

off-white powder or White or colorless crystals. M.P. 69℃. B.p. 281℃. Practically insoluble in water, soluble in alcohol, miscible with oils. The crystals have a very faint musty-rosy odor, somewhat similar to that of Benzophenonc and Trichloromethyl phenyl carbinyl acetate.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (81.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 65 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzenemethanol, .alpha.-phenyl-

Status: Active Update: 27-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23791

Benzenemethanol, .alpha.-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Chlorodiphenylmethane.

Hazard Classes and CategoriesSkin Irrit. 2 (81.5%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: DC7452000
독성: LD50 orally in Rabbit: 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
HS 번호: 29062900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
기존화학 물질: KE-28311
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesUsed in organic syntheses; [Merck Index]

General Manufacturing InformationBenzenemethanol, .alpha.-phenyl-: ACTIVE

응용 분야 · 2건

용도Benzhydrols are industrially important compounds. On oxidation Benzhydrols yields Benzophenone, which are useful synthones for fullerenes, bioactive oxygen heterocycles, dyes and medicines. Various Cr (VI) and other oxidizing agents are used for oxidizing benzhydrol. Benzhydrol is widely used as intermediates in pharmaceuticals (including antihistamines), agrochemicals, perfumes and other organic compounds. It is used as a fixative in the perfume industry. It is involved in polymerization reaction as a terminating group. It is used as precursor to prepare modafinil, benztropine and diphehydramine. Intermediate in the preparation of Modafinil (M482500).

일반 설명Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards

상·하류 제품 정보

상류 원료

아연 벤조페논 (트리메틸실록시)디페닐메탄 2H-Pyran, 2-(diphenylmethoxy)tetrahydro-트리메틸(페닐)주석 트리페닐보록신 디페닐메탄 디펜히드라민 디페닐 메틸 브롬화물

하류 제품

3-Methyl-7-phenyl-6-oxa-3-azabicyclo[6.4.0]dodeca-8,10,12-triene C.I. 산 녹색 16 클로트리마졸IMP.A(파마유로파):(2-클로로페닐)디페닐메탄올 1-Benzhydrylpiperazine 인디고 카르민 2-Chlorotrityl chloride 1,1',1",1"'-(옥시디메틸리딘)테트라키스벤젠 Benzhydryl acetate benzhydryl thiocyanate 스테아로일벤조일메탄

공급사50 곳

湖北瑞凯兴科技股份有限公司0086-13795397680

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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연결된 노트

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벤즈히드롤

기본 정보

개요