methyl 2-(carbonochloridoyl)benzoate

• ChemBase ID: 101803
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: c1(c(C(=O)OC)cccc1)C(=O)Cl
• Canonical SMILES: COC(=O)c1ccccc1C(=O)Cl
• InChI: InChI=1S/C9H7ClO3/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3
• InChIKey: GNBWUEAMCSHHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(carbonochloridoyl)benzoate
• IUPAC Traditional name: methyl 2-(carbonochloridoyl)benzoate
• Synonyms: methyl 2-(chlorocarbonyl)benzoate; 2-Chlorocarbonylbenzoic acid methyl ester; Methyl 2-(chlorocarbonyl)benzoate; Methyl 2-(chloroformyl)benzoate; Methyl phthaloyl chloride; 2-(氯甲酰)苯甲酸甲酯; 2-(氯羰基)苯甲酸甲酯; 2-氯甲酰基苯甲酸甲酯; 甲基邻苯二甲酰氯

Database IDs

• CAS Number: 4397-55-1
• MDL Number: MFCD11656039
• PubChem SID: 162088017
• PubChem CID: 11159939

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: 18.568037 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: ≥96.5% (HPLC); 90%; 96.5-103.5% (AT); 97%
• Empirical Formula (Hill Notation): C9H7ClO3

DETAILS

Sigma Aldrich - 672769

Packaging
1, 5 g in glass bottle