3-Hydroxy-3-phenyl-1-butyne

HCID 92098CAS 127-66-2

기본 정보

표준 SMILES: C#CC(C)(O)c1ccccc1
InChIKey: KSLSOBUAIFEGLT-UHFFFAOYSA-N
분자식: C10H10O
평균 분자량: 146.19 g/mol
단동위원소 질량: 146.07316494

이름 및 식별자

우선 이름: 3-Hydroxy-3-phenyl-1-butyne
IUPAC: 2-phenylbut-3-yn-2-ol
영어명: 2-Phenyl-3-butyn-2-ol
분자식: C10H10O
분자량: 146.19

이름 및 동의어

2-Phenyl-3-butyn-2-ol2-Phenylbut-3-yn-2-ol127-66-23-Hydroxy-3-phenyl-1-butyneMethylphenylethynylcarbinolBenzenemethanol, alpha-ethynyl-alpha-methyl-3-Butyn-2-ol, 2-phenyl-3-Phenyl-butin-1-ol-(3)3-phenyl-1-butyn-3-olNSC 43292-Phenyl-2-hydroxy-3-butynealpha-Ethynyl-alpha-methylbenzenemethanol

이름 더 보기

PhenylbutynolUNII:4TR9Q57OTGTIMTEC-BB SBB0089712-phenyl-3-butyn-2-oDL-2-PHENYL-3-BUTYN-2-OL(±)-2-Phenyl-3-butyn-2-ol

NSC-4329EINECS 204-855-24TR9Q57OTG3-Phenyl-butin-1-ol-(3) [German]2-hydroxy-2-phenyl-3-butynealpha-Ethynyl-alpha-methylbenzyl alcoholBenzenemethanol, .alpha.-ethynyl-.alpha.-methyl-BRN 1100096

데이터베이스 식별자

CAS: 127-66-2
PubChem CID: 92098
DTXSID: DTXSID7021990
UNII: 4TR9Q57OTG
EC Number: 204-855-2
Nikkaji: J65.789A

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 171

실험 및 물리화학적 성질

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionCream crystalline solid; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 47 · 47-49 °C (lit.)
끓는 점: 102 · 102-103 °C/12 mmHg (lit.)
밀도: 1 · 1,031 g/cm3
굴절률: 1.562 · 1.5620 (estimate)
인화점: 205 °F · 205 °F
저장 조건: 2 · Sealed in dry,2-8°C
물리적 상태: 크리스탈
산도 계수 (pKa): 12.46 · 12.46±0.29(Predicted)
색상: 흰색 반투명
BRN: 1100096 · 1100096
InChI: InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3
InChIKey: KSLSOBUAIFEGLT-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)C(O)(C)C#C
EPA: 2 · 2-Phenyl-3-butyn-2-ol (127-66-2)

화학적 성질

WHITE SEMI-TRANSPARENT CRYSTALS

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 92 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzenemethanol, .alpha.-ethynyl-.alpha.-methyl-

Benzenemethanol, .alpha.-ethynyl-.alpha.-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn irritant; Toxic by ingestion; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)