4-氯丁醇醋酸酯

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

HCID 23399CAS 6962-92-1

子结构检索查找相似结构

基本信息

标准SMILES: CC(=O)OCCCCCl
InChIKey: PYLDCZJUHYVOAF-UHFFFAOYSA-N
分子式: C6H11ClO2
平均分子量: 150.6 g/mol
单同位素质量: 150.04475727

名称与标识

首选名称: 1-Butanol, 4-chloro-, 1-acetate
IUPAC: 4-chlorobutyl acetate
中文名: 4-氯丁醇醋酸酯
英文名: 4-Chlorobutyl acetate
分子式: C6H11ClO2
分子量: 150.6

名称与别名

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

展开更多名称

氯丁醇乙酯乙酸4-氯丁醇4-氯乙酸丁酯4-氯丁基醋酸盐4-氯丁基乙酸酯4-氯丁醇醋酸酯4-氯丁基醋酸酯乙酸-4-氯丁酯4-氯丁醇醋酸脂吲哚菁绿杂质17orobutyL4-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

数据库标识

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

性质

结构计算性质

XLogP: 1.8
极性表面积: 26.3 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 5
重原子: 9
形式电荷: 0
复杂度: 83.1

实验与物化性质

SpringerMaterials PropertiesOptical coefficient

物理化学性质

沸点: 92 °C/22 · 92 °C/22 mmHg (lit.)
密度: 1.072 g/mL · 1.072 g/mL at 25 °C (lit.)
折射率: 20 · n20/D 1.434(lit.)
闪点: 148 °F · 148 °F
储存条件: Sealed in dry,Room Temperature
溶解度: Chloroform (Slightly), Ethyl Acetate (Slightly)
形态: Oil
颜色: Clear Colourless
比重: 1.08 · 1.08
水溶解性: inmisceable
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
CAS 数据库: 6962 · 6962-92-1(CAS DataBase Reference)
NIST化学物质信息: 1 · 1-Butanol, 4-chloro-, acetate(6962-92-1)
EPA化学物质信息: 1 · 1-Butanol, 4-chloro-, acetate (6962-92-1)

安全与法规

GHS分类

GHS Classification · 4 条

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.