benzyl 2-chloroacetate

• ChemBase ID: 149842
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1ccc(cc1)COC(=O)CCl
• Canonical SMILES: ClCC(=O)OCc1ccccc1
• InChI: InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: SOGXBRHOWDEKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-chloroacetate
• IUPAC Traditional name: benzyl 2-chloroacetate
• Synonyms: Benzyl chloroacetate; benzyl 2-chloroacetate; 氯乙酸苄酯

Database IDs

• CAS Number: 140-18-1
• EC Number: 205-400-0
• MDL Number: MFCD00157062
• PubChem SID: 162244004; 24861702
• PubChem CID: 8786

CALCULATED PROPERTIES

• Log P: 2.1843653
• Molar Refractivity: 46.7786 cm^3
• Polarizability: 18.453129 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1843653
• LogD (pH = 7.4): 2.1843653

PROPERTIES

Physical Property

• Boiling Point: 90 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.215 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)
• Hydrophobicity(logP): 2.073

Safety Information

• RTECS: AF8750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: 95%; 99%
• Linear Formula: ClCH2CO2CH2C6H5

DETAILS

Sigma Aldrich - 349712

Packaging
5 mL in glass bottle