methyl 4-[(chlorocarbonyl)oxy]benzoate

• ChemBase ID: 152544
• Molecular Formular: C9H7ClO4
• Molecular Mass: 214.60248
• Monoisotopic Mass: 214.00328638
• SMILES: COC(=O)c1ccc(cc1)OC(=O)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)OC(=O)Cl
• InChI: InChI=1S/C9H7ClO4/c1-13-8(11)6-2-4-7(5-3-6)14-9(10)12/h2-5H,1H3
• InChIKey: PPVBQEZMYRAXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(chlorocarbonyl)oxy]benzoate
• IUPAC Traditional name: methyl 4-[(chlorocarbonyl)oxy]benzoate
• Synonyms: Methyl 4-chlorocarbonyloxybenzoate; 4-Methoxycarbonylphenyl chloroformate; 4-氯羰氧基苯甲酸甲酯; 4-甲氧羰基苯基氯甲酸酯

Database IDs

• CAS Number: 31140-40-6
• EC Number: 250-483-9
• MDL Number: MFCD00013649
• Beilstein Number: 2111107
• PubChem SID: 24853874; 162246689
• PubChem CID: 854163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5907104
• LogD (pH = 7.4): 2.5907104
• Log P: 2.5907104
• Molar Refractivity: 49.9287 cm^3
• Polarizability: 19.332561 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54 °C
• Boiling Point: 103-106 °C/4 mmHg(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (AT)
• Empirical Formula (Hill Notation): C9H7ClO4

DETAILS

Sigma Aldrich - 23205

Packaging
10 g in glass bottle