alpha-Ethynylbenzenemethanol

HCID 20155CAS 4187-87-5

기본 정보

표준 SMILES: C#CC(O)c1ccccc1
InChIKey: UIGLAZDLBZDVBL-UHFFFAOYSA-N
분자식: C9H8O
평균 분자량: 132.16 g/mol
단동위원소 질량: 132.05751488

이름 및 식별자

우선 이름: alpha-Ethynylbenzenemethanol
IUPAC: 1-phenylprop-2-yn-1-ol
영어명: 1-PHENYL-2-PROPYN-1-OL
분자식: C9H8O
분자량: 132.16

이름 및 동의어

4187-87-51-Phenylprop-2-yn-1-olalpha-EthynylbenzenemethanolDTXSID10871061RefChem:1076506DTXCID70818735224-064-61-Phenyl-2-propyn-1-ol1-Phenylpropargyl alcoholEthynylphenylcarbinol2-Propyn-1-ol, 1-phenyl-Benzenemethanol, alpha-ethynyl-

이름 더 보기

PHENYLETHYNYLCARBINOL1-PHENYL-PROP-2-YN-1-OLPhenylpropynolPhenyl-2-propyTIMTEC-BB SBB008986à-ethynylbenzyl alcohol

Benzenemethanol, .alpha.-ethynyl-NSC 4326phenylpropargyl alcoholBenzyl alcohol, .alpha.-ethynyl-1-Phenyl-2-propyne-1-olMFCD00021860.alpha.-Ethynylbenzyl alcohol.alpha.-Phenylpropargyl alcohol

데이터베이스 식별자

CAS: 4187-87-5
PubChem CID: 20155
DTXSID: DTXSID10871061
ChEMBL: CHEMBL2323854
EC Number: 224-064-6
Nikkaji: J108.721E

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 136

물리화학적 성질

녹는점: 22 · 22-23 °C(lit.)
끓는 점: 135 · 135-136 °C13 mm Hg(lit.)
밀도: 1.087 g/mL · 1.087 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.549(lit.)
인화점: 211 °F · 211 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 12.4 · 12.40±0.20(Predicted)
물리적 상태: 액체
Specific Gravity: 1.087 · 1.087
색상: 맑은 노란색
BRN: 742365 · 742365
InChI: 1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H
InChIKey: UIGLAZDLBZDVBL-UHFFFAOYSA-N
SMILES: OC(C#C)c1ccccc1

화학적 성질

Clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 98 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (86.7%)

안전 데이터

wgk: 3
rtecs: DO5900000
ridadr: UN2810
독성: mouse,LD50,intraperitoneal,240mg/kg (240mg/kg),Farmaco, Edizione Scientifica. Vol. 8, Pg. 406, 1953.
HS 번호: 29062990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids