1-Butanol, 4-chloro-, 1-acetate

HCID 23399CAS 6962-92-1

기본 정보

표준 SMILES: CC(=O)OCCCCCl
InChIKey: PYLDCZJUHYVOAF-UHFFFAOYSA-N
분자식: C6H11ClO2
평균 분자량: 150.6 g/mol
단동위원소 질량: 150.04475727

이름 및 식별자

우선 이름: 1-Butanol, 4-chloro-, 1-acetate
IUPAC: 4-chlorobutyl acetate
영어명: 4-Chlorobutyl acetate
분자식: C6H11ClO2
분자량: 150.6

이름 및 동의어

4-Chlorobutyl acetate1-Butanol, 4-chloro-, 1-acetateEINECS 230-158-8BRN 1749681AI3-16503PYLDCZJUHYVOAF-UHFFFAOYSA-DTXSID208843444-02-00-00147 (Beilstein Handbook Reference)RefChem:75224DTXCID501023791230-158-8InChI=1/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3

이름 더 보기

orobutyL4-Chlorobutyl acetatIndocyanine Green 174-Chlorbut-1-ylacetat4-Acetoxybutyl chloride4-chloro-1-butanoacetatedelta-chlorobutylacetate

PYLDCZJUHYVOAF-UHFFFAOYSA-N6962-92-14-chlorobutylacetate1-Acetoxy-4-chlorobutane4-Chloro-n-butyl acetate1-Chloro-4-acetoxybutane4-Chloro-1-butanol acetate1-BUTANOL, 4-CHLORO-, ACETATE

데이터베이스 식별자

CAS: 6962-92-1
PubChem CID: 23399
DTXSID: DTXSID20884344
EC Number: 230-158-8
Nikkaji: J35.904A

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 9
형식 전하: 0
복잡도: 83.1

실험 및 물리화학적 성질

SpringerMaterials PropertiesOptical coefficient

물리화학적 성질

끓는 점: 92 °C/22 · 92 °C/22 mmHg (lit.)
밀도: 1.072 g/mL · 1.072 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.434(lit.)
인화점: 148 °F · 148 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 기름
색상: 투명 무색
Specific Gravity: 1.08 · 1.08
수용성: 물과 호환되지 않음
BRN: 1749681 · 1749681
InChI: InChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChIKey: PYLDCZJUHYVOAF-UHFFFAOYSA-N
SMILES: C(OC(=O)C)CCCCl
NIST: 1 · 1-Butanol, 4-chloro-, acetate(6962-92-1)
EPA: 1 · 1-Butanol, 4-chloro-, acetate (6962-92-1)

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 24-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20067

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: EL1328000
ridadr: 3272
HS 번호: 2915907098
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
포장분류: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing Information1-Butanol, 4-chloro-, 1-acetate: ACTIVE

응용 분야

용도4-Chlorobutyl Acetate is a reagent used in the synthesis of novel cyclic ADP ribose derivatives. Also used in the synthesis of a transient receptor potential melastatin 2 antagonist involved in insulin secretion.