2-[(benzoyloxy)methyl]benzoic acid

• ChemBase ID: 152867
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c1ccc(cc1)C(=O)OCc1ccccc1C(=O)O
• Canonical SMILES: O=C(c1ccccc1)OCc1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O4/c16-14(17)13-9-5-4-8-12(13)10-19-15(18)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
• InChIKey: QDENBWUYSUBCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzoyloxy)methyl]benzoic acid
• IUPAC Traditional name: 2-[(benzoyloxy)methyl]benzoic acid
• Synonyms: 2-(Hydroxymethyl)benzoic acid benzoate; 2-(Benzoyloxymethyl)benzoic acid; 2-(羟甲基)苯甲酸苯甲酸酯; 2-(苯甲酰氧甲基)苯甲酸

Database IDs

• CAS Number: 58249-83-5
• EC Number: 261-185-3
• MDL Number: MFCD00077655
• Beilstein Number: 2131052
• PubChem SID: 24847957; 162247010
• PubChem CID: 94003

CALCULATED PROPERTIES

• Acid pKa: 3.7114754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5710586
• LogD (pH = 7.4): 0.057965044
• Log P: 3.3587787
• Molar Refractivity: 69.9521 cm^3
• Polarizability: 26.667017 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-129 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T)
• Empirical Formula (Hill Notation): C15H12O4

DETAILS

Sigma Aldrich - 13030

Packaging
10 g in glass bottle