methyl 3-(carbonochloridoyl)benzoate

• ChemBase ID: 76006
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: O=C(c1cc(ccc1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3
• InChIKey: UTGGIQHJOAPIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(carbonochloridoyl)benzoate
• IUPAC Traditional name: methyl 3-(carbonochloridoyl)benzoate
• Synonyms: Methyl 3-(chloroformyl)benzoate; 3-(Methoxycarbonyl)benzoyl chloride; Methyl 3-(chlorocarbonyl)benzoate 97%; methyl 3-(chloroformyl)benzoate; 3-Chlorocarbonylbenzoic acid methyl ester; Methyl isophthaloyl chloride; Methyl 3-(chlorocarbonyl)benzoate; 3-(氯甲酰)苯甲酸甲酯; 3-氯甲酰基苯甲酸甲酯; 甲基间苯二酰氯; 3-(氯羰基)苯甲酸甲酯

Database IDs

• CAS Number: 3441-03-0
• MDL Number: MFCD09702420
• PubChem SID: 162040924
• PubChem CID: 15563901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1676354
• LogD (pH = 7.4): 2.1676354
• Log P: 2.1676354
• Molar Refractivity: 49.198 cm^3
• Polarizability: 18.564781 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%; ≥97.0% (HPLC); 97%; 97.0-103.0% (AT)
• Empirical Formula (Hill Notation): C9H7ClO3

DETAILS

Sigma Aldrich - 672106

Packaging
1, 5 g in glass bottle