2-(chloromethyl)phenyl acetate

• ChemBase ID: 146150
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: CC(=O)Oc1ccccc1CCl
• Canonical SMILES: ClCc1ccccc1OC(=O)C
• InChI: InChI=1S/C9H9ClO2/c1-7(11)12-9-5-3-2-4-8(9)6-10/h2-5H,6H2,1H3
• InChIKey: ZVARSKBWVMXPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)phenyl acetate
• IUPAC Traditional name: 2-(chloromethyl)phenyl acetate
• Synonyms: 2-(Chloromethyl)phenyl acetate; 2-(氯甲基)苯乙酸酯

Database IDs

• CAS Number: 15068-08-3
• MDL Number: MFCD01321345
• PubChem SID: 162240349; 24871408
• PubChem CID: 4347180

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: 18.431152 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-37 °C(lit.)
• Boiling Point: 98-100 °C/1.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.2 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3CO2C6H4CH2Cl

DETAILS

Sigma Aldrich - 477710

Packaging
5 g in glass bottle