methyl 2,5-dichlorobenzoate

• ChemBase ID: 146732
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: COC(=O)c1cc(ccc1Cl)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
• InChIKey: SPJQBGGHUDNAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dichlorobenzoate
• IUPAC Traditional name: methyl 2,5-dichlorobenzoate
• Synonyms: Methyl 2,5-dichlorobenzoate; 2,5-Dichlorobenzoic acid methyl ester; 2,5-二氯苯甲酸甲酯; 2,5-二氯苯甲酸甲酯e

Database IDs

• CAS Number: 2905-69-3
• EC Number: 220-815-7
• MDL Number: MFCD00000606
• Beilstein Number: 2251582
• PubChem SID: 162240924; 24850182
• PubChem CID: 17947

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: 18.59667 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40 °C(lit.); 37-40°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

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: 99%
• Linear Formula: Cl2C6H3CO2CH3

DETAILS

Sigma Aldrich - 166731

Packaging
10 g in glass bottle