methyl 4-chlorobenzoate

• ChemBase ID: 52495
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1ccc(cc1)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
• InChIKey: LXNFVVDCCWUUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chlorobenzoate
• IUPAC Traditional name: methyl P-chlorobenzoate
• Synonyms: Methyl 4-chlorobenzoate; 4-Chlorobenzoic acid methyl ester; Methyl 4-chlorobenzoate; 4-氯苯甲酸甲酯; 对氯苯甲酸甲酯

Database IDs

• CAS Number: 1126-46-1
• EC Number: 214-420-9
• MDL Number: MFCD00000621
• Beilstein Number: 1564310
• Merck Index: 142125
• PubChem SID: 24852938; 162057258
• PubChem CID: 14307

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: 16.646708 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-45°C; 42-44 °C(lit.); 42-44°C
• Boiling Point: 136-137°C/10mm
• Flash Point: 106°C(222°F); 107 °C; 224.6 °F
• Density: 1.382

Safety Information

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

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H4CO2CH3

DETAILS

Sigma Aldrich - 216089

Packaging
5, 100 g in glass bottle