methyl 2,4-dichlorobenzoate

• ChemBase ID: 86564
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: O=C(c1ccc(cc1Cl)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H6Cl2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
• InChIKey: VCRWILYAWSRHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dichlorobenzoate
• IUPAC Traditional name: methyl 2,4-dichlorobenzoate
• Synonyms: 2,4-Dichlorobenzoic acid methyl ester; Methyl 2,4-dichlorobenzoate; Methyl 2,4-dichlorobenzoate; 2,4-二氯苯甲酸甲酯

Database IDs

• CAS Number: 35112-28-8
• EC Number: 252-374-1
• MDL Number: MFCD00085117
• PubChem SID: 162073680; 24878489
• PubChem CID: 37055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.184812
• LogD (pH = 7.4): 3.184812
• Log P: 3.184812
• Molar Refractivity: 47.6929 cm^3
• Polarizability: 18.605797 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-133°C/15mm; 131-133°C/15mm; 239 °C(lit.)
• Flash Point: 110 °C; 110°C(230°F); 230 °F
• Density: 1.386; 1.386 g/mL at 25 °C(lit.)
• Refractive Index: 1.557; n20/D 1.557(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3CO2CH3

DETAILS

Sigma Aldrich - 540684

Packaging
25 g in glass bottle