벤즈히드롤
Benzhydrol
기본 정보
- CAS
91-01-0- 표준 SMILES
OC(c1ccccc1)c1ccccc1- InChIKey
QILSFLSDHQAZET-UHFFFAOYSA-N- 분자식
- C13H12O
- 평균 분자량
- 184.23 g/mol
- 단동위원소 질량
- 184.088815
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 Ų
- 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 Ų [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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
Chemical: Benzenemethanol, .alpha.-phenyl-
REACH registered substance: Benzhydryl alcohol (EC: 202-033-8)
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
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
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