3-chloropropyl acetate

• ChemBase ID: 147156
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: CC(=O)OCCCCl
• Canonical SMILES: CC(=O)OCCCCl
• InChI: InChI=1S/C5H9ClO2/c1-5(7)8-4-2-3-6/h2-4H2,1H3
• InChIKey: KPOHQIPNNIMWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropyl acetate
• IUPAC Traditional name: 1-propanol, 3-chloro-, acetate
• Synonyms: 3-Chloropropyl acetate; Acetic acid 3-chloropropyl ester; 1-Acetoxy-3-chloropropane; 3-氯丙基乙酸酯

Database IDs

• CAS Number: 628-09-1
• MDL Number: MFCD00001000
• PubChem SID: 162241347; 24850169
• PubChem CID: 12334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6469979
• LogD (pH = 7.4): 0.6469979
• Log P: 0.6469979
• Molar Refractivity: 31.6215 cm^3
• Polarizability: 12.611242 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72°C/15mm; 80-81 °C/30 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C; 68°C(154°F)
• Density: 1.111 g/mL at 25 °C(lit.); 1.12
• Refractive Index: 1.4290; n20/D 1.429(lit.)

Safety Information

• RTECS: UA8944000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3CO2(CH2)3Cl

DETAILS

Sigma Aldrich - 166561

Packaging
25 g in glass bottle