3-hydroxyphenyl benzoate

• ChemBase ID: 111191
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: Oc1cccc(OC(=O)c2ccccc2)c1
• Canonical SMILES: Oc1cccc(c1)OC(=O)c1ccccc1
• InChI: InChI=1S/C13H10O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9,14H
• InChIKey: GDESWOTWNNGOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyphenyl benzoate
• IUPAC Traditional name: resorcinol monobenzoate
• Synonyms: RESORCINOL MONOBENZOATE; 3-Benzoyloxyphenol; 3-Hydroxyphenyl benzoate; Resorcinol monobenzoate; 3-hydroxyphenyl benzoate; 间苯二酚单苯甲酸酯

Database IDs

• CAS Number: 136-36-7
• EC Number: 205-241-7
• MDL Number: MFCD00020118
• PubChem SID: 162096619; 24867588
• PubChem CID: 8690

CALCULATED PROPERTIES

• Acid pKa: 9.0217705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.330986
• LogD (pH = 7.4): 3.3209274
• Log P: 3.331116
• Molar Refractivity: 59.8418 cm^3
• Polarizability: 23.079977 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133°C; 133 - 135°C; 133-135 °C(lit.)
• Hydrophobicity(logP): 3.133

Safety Information

• RTECS: VH2800000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 22-36/37/38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 94%; 95%; 97%
• Linear Formula: C6H5CO2C6H4-3-(OH)

DETAILS

MP Biomedicals - 05218111

MP Biomedicals Rare Chemical collection