[2-(carbonochloridoyl)phenyl]methyl benzoate

• ChemBase ID: 152838
• Molecular Formular: C15H11ClO3
• Molecular Mass: 274.69904
• Monoisotopic Mass: 274.03967189
• SMILES: c1ccc(cc1)C(=O)OCc1ccccc1C(=O)Cl
• Canonical SMILES: O=C(c1ccccc1)OCc1ccccc1C(=O)Cl
• InChI: InChI=1S/C15H11ClO3/c16-14(17)13-9-5-4-8-12(13)10-19-15(18)11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: UDEQFYWNFHWPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(carbonochloridoyl)phenyl]methyl benzoate
• IUPAC Traditional name: [2-(carbonochloridoyl)phenyl]methyl benzoate
• Synonyms: 2-(Hydroxymethyl)benzoyl chloride benzoate; 2-(Benzoyloxymethyl)benzoyl chloride; 2-(羟甲基)苯甲酰氯苯甲酸酯; 2-(苯甲酰氧甲基)苯甲酰氯

Database IDs

• CAS Number: 58249-87-9
• EC Number: 261-186-9
• MDL Number: MFCD00042609
• Beilstein Number: 2131346
• PubChem SID: 24847959; 162246981
• PubChem CID: 94004

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.8921084
• Log P: 3.8921084
• Molar Refractivity: 73.8106 cm^3
• Polarizability: 28.089354 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8921084

PROPERTIES

Physical Property

• Melting Point: 59-61 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• 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 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT)
• Contains: ~1% CaCO3 as stabilizer
• Empirical Formula (Hill Notation): C15H11ClO3

DETAILS

Sigma Aldrich - 13032

Other Notes
Reagent for a novel amine protection which gives amides the lability of esters1
Packaging
5 g in glass bottle