methyl 4-(carbonochloridoyl)benzoate

• ChemBase ID: 141465
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: COC(=O)c1ccc(cc1)C(=O)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3
• InChIKey: CVXXHXPNTZBZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(carbonochloridoyl)benzoate
• IUPAC Traditional name: methyl 4-(carbonochloridoyl)benzoate
• Synonyms: 4-Chlorocarbonylbenzoic acid methyl ester; Methyl 4-(chloroformyl)benzoate; Methyl terephthaloyl chloride; Methyl 4-(chlorocarbonyl)benzoate; Methyl 4-chlorocarbonylbenzoate; Methyl 4-chlorocarbonylbenzoate; 4-(氯甲酰)苯甲酸甲酯; 4-氯甲酰基苯甲酸甲酯; 对氯甲酰基苯甲酸甲酯; 4-(氯羰基)苯甲酸甲酯; 4-氯甲酰基苯甲酸甲酯

Database IDs

• CAS Number: 7377-26-6
• EC Number: 230-937-2
• MDL Number: MFCD00059486
• PubChem SID: 162235699
• PubChem CID: 81850

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: 18.565468 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H302-H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: ≥95%; ≥95.0% (GC); 95.0-105.0% (AT); 98+%
• Empirical Formula (Hill Notation): C9H7ClO3

DETAILS

Sigma Aldrich - 671673

Packaging
1 g in poly tube
5 g in poly bottle