4-(chloromethyl)phenyl acetate

• ChemBase ID: 149590
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: CC(=O)Oc1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C9H9ClO2/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3
• InChIKey: OKRCXSCDWKJWSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)phenyl acetate
• IUPAC Traditional name: 4-(chloromethyl)phenyl acetate
• Synonyms: 4-(Chloromethyl)phenyl acetate; 4-(chloromethyl)phenyl acetate; 4-(氯甲基)苯基乙酸酯

Database IDs

• CAS Number: 39720-27-9
• MDL Number: MFCD00209564
• PubChem SID: 162243753; 24867105
• PubChem CID: 148312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.167749
• LogD (pH = 7.4): 2.167749
• Log P: 2.167749
• Molar Refractivity: 47.0573 cm^3
• Polarizability: 18.430872 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Boiling Point: 240 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.201 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.53(lit.)
• Hydrophobicity(logP): 2.053

Safety Information

• RTECS: SK4956000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3CO2C6H4CH2Cl

DETAILS

Sigma Aldrich - 432881

Packaging
5 g in glass bottle