methyl 4-(3-hydroxyphenyl)benzoate

• ChemBase ID: 142165
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: COC(=O)c1ccc(cc1)c1cccc(c1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cccc(c1)O
• InChI: InChI=1S/C14H12O3/c1-17-14(16)11-7-5-10(6-8-11)12-3-2-4-13(15)9-12/h2-9,15H,1H3
• InChIKey: LIQIQAWUDHGWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-hydroxyphenyl)benzoate
• IUPAC Traditional name: methyl 4-(3-hydroxyphenyl)benzoate
• Synonyms: Methyl 3′-hydroxy-[1,1′-biphenyl]-4-carboxylate; Methyl 4-(3-hydroxyphenyl)benzoate; 3′-羟基-[1,1′-联苯基]-4-羧酸甲酯; 4-(3-羟苯基)苯甲酸甲酯

Database IDs

• CAS Number: 579511-01-6
• MDL Number: MFCD06409247
• PubChem SID: 162236395; 24883465
• PubChem CID: 4564855

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.3187253
• Log P: 3.3203828
• Molar Refractivity: 65.2004 cm^3
• Polarizability: 26.314917 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.814907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3203619

PROPERTIES

Physical Property

• Melting Point: 153-157 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 37/38-41-50/53
• Safety Statements: 26-36-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: HOC6H4C6H4CO2CH3

DETAILS

Sigma Aldrich - 646504

Packaging
1, 5 g in glass bottle