4-chlorobutyl acetate

• ChemBase ID: 148208
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: CC(=O)OCCCCCl
• Canonical SMILES: ClCCCCOC(=O)C
• InChI: InChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
• InChIKey: PYLDCZJUHYVOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobutyl acetate
• IUPAC Traditional name: 1-butanol, 4-chloro-, acetate
• Synonyms: 4-Chlorobutyl acetate; Acetic acid 4-chlorobutyl ester; 1-Acetoxy-4-chlorobutane; 4-chlorobutyl acetate; 4-氯丁醇醋酸酯; 4-氯丁基醋酸酯

Database IDs

• CAS Number: 6962-92-1
• EC Number: 230-158-8
• MDL Number: MFCD00001013
• Beilstein Number: 1749681
• PubChem SID: 162242385; 24892550
• PubChem CID: 23399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1643606
• LogD (pH = 7.4): 1.1643606
• Log P: 1.1643606
• Molar Refractivity: 36.2661 cm^3
• Polarizability: 14.430598 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-83°C/11mm; 92 °C/22 mmHg(lit.)
• Flash Point: 147.2 °F; 64 °C; 64°C(147°F)
• Density: 1.072 g/mL at 25 °C(lit.); 1.076
• Refractive Index: 1.4350; n20/D 1.434(lit.)
• Hydrophobicity(logP): 1.482

Safety Information

• RTECS: EL1328000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H302-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3COO(CH2)4Cl

DETAILS

Sigma Aldrich - C29207

Packaging
25 g in glass bottle