methyl 3-chlorobenzoate

• ChemBase ID: 92315
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O=C(c1cc(ccc1)Cl)OC
• Canonical SMILES: COC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
• InChIKey: XRDRKVPNHIWTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chlorobenzoate
• IUPAC Traditional name: methyl 3-chlorobenzoate
• Synonyms: 3-Chlorobenzoic acid methyl ester; Methyl 3-chlorobenzoate; Methyl 3-chlorobenzoate; 3-氯苯甲酸甲酯; 间氯苯甲酸甲酯

Database IDs

• CAS Number: 2905-65-9
• EC Number: 220-814-1
• MDL Number: MFCD00000592
• Beilstein Number: 2045126
• Merck Index: 142123
• PubChem SID: 24854050; 162079013
• PubChem CID: 17946

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: 16.642757 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-22°C; 21 °C(lit.)
• Boiling Point: 99-101 °C/12 mmHg(lit.); 99-101°C/12mm
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.227; 1.227 g/mL at 25 °C(lit.)
• Refractive Index: 1.5310; n20/D 1.531(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H4CO2CH3

DETAILS

Sigma Aldrich - 234621

Packaging
5, 25 g in glass bottle