methyl 2-chlorobenzoate

• ChemBase ID: 52494
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1c(cccc1)Cl)OC
• Canonical SMILES: COC(=O)c1ccccc1Cl
• InChI: InChI=1S/C8H7ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
• InChIKey: JAVRNIFMYIJXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chlorobenzoate
• IUPAC Traditional name: methyl O-chlorobenzoate
• Synonyms: 2-Chlorobenzoic acid methyl ester; Methyl 2-chlorobenzoate; Methyl 2-chlorobenzoate; Methyl 2-chlorobenzoate 99+%; 2-氯苯甲酸甲酯; 邻氯苯甲酸甲酯

Database IDs

• CAS Number: 610-96-8
• EC Number: 210-242-0
• MDL Number: MFCD00016337
• Beilstein Number: 1364684
• PubChem SID: 162057257; 24870253
• PubChem CID: 11895

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5807674
• LogD (pH = 7.4): 2.5807674
• Log P: 2.5807674
• Molar Refractivity: 42.8881 cm^3
• Polarizability: 16.661184 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 233-235°C; 233-235°C; 234°C; 86-88 °C/2.5 mmHg(lit.)
• Flash Point: 108°C(226°F); 109 °C; 228.2 °F
• Density: 1.191; 1.191 g/mL at 25 °C(lit.)
• Refractive Index: 1.5360; n20/D 1.536(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98%; 98%
• Linear Formula: ClC6H4CO2CH3

DETAILS

Sigma Aldrich - 465194

Packaging
25 mL in glass bottle