methyl 3-(4-hydroxyphenyl)benzoate

• ChemBase ID: 89583
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O(C(=O)c1cc(ccc1)c1ccc(cc1)O)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C14H12O3/c1-17-14(16)12-4-2-3-11(9-12)10-5-7-13(15)8-6-10/h2-9,15H,1H3
• InChIKey: ZWSVMMHYHQNTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-hydroxyphenyl)benzoate
• IUPAC Traditional name: methyl 3-(4-hydroxyphenyl)benzoate
• Synonyms: 4'-Hydroxybiphenyl-3-carboxylic acid methyl ester; Methyl 4'-hydroxybiphenyl-3-carboxylate; 4'-Hydroxy-3-(methoxycarbonyl)biphenyl; Methyl 3-(4-hydroxyphenyl)benzoate; 4-[3-(Methoxycarbonyl)phenyl]phenol; Methyl 4'-hydroxy-[1,1'-biphenyl]-3-carboxylate; Methyl 4′-hydroxy-[1,1′-biphenyl]-3-carboxylate; Methyl 3-(4-hydroxyphenyl)benzoate; 4'-羟基联苯-3-羧酸甲酯; 4′-羟基联苯-3-羧酸甲酯; 3-(4-羟苯基)苯甲酸甲酯

Database IDs

• CAS Number: 192376-76-4
• MDL Number: MFCD06409246
• PubChem SID: 24883464; 162076458
• PubChem CID: 5097337

CALCULATED PROPERTIES

• Acid pKa: 9.856352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3203638
• LogD (pH = 7.4): 3.3188758
• Log P: 3.3203828
• Molar Refractivity: 65.2004 cm^3
• Polarizability: 26.311283 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C(lit.); 128-132°C

Safety Information

• Storage Warning: Irritant/Corrosive/Store under Argon
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 37/38-41-50/53
• Safety Statements: 26-36-60-61; 26-37/39-57
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H400; H318-H315-H400-H410-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: HOC6H4C6H4CO2CH3

DETAILS

Sigma Aldrich - 646490

Packaging
1, 5 g in glass bottle
250 mg in glass bottle