methyl 3-hydroxybenzoate

• ChemBase ID: 21824
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)(c1cc(O)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)O
• InChI: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3
• InChIKey: YKUCHDXIBAQWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxybenzoate
• IUPAC Traditional name: methyl M-hydroxybenzoate
• Synonyms: m-Hydroxybenzoic acid methyl ester; 3-Hydroxy-benzoic Acid Methyl Ester; METHYL m-HYDROXYBENZOATE; 3-Hydroxybenzoic acid methyl ester; Methyl 3-hydroxybenzoate; 3-(Methoxycarbonyl)phenol; Methyl 3-hydroxybenzoate 99%; Methyl 3-hydroxybenzoate; 3-羟基苯甲酸甲酯

Database IDs

• CAS Number: 19438-10-9
• EC Number: 243-071-5
• MDL Number: MFCD00002295
• Beilstein Number: 2208129
• PubChem SID: 160985131; 24878934; 24855238
• PubChem CID: 88068

CALCULATED PROPERTIES

• Acid pKa: 9.1401005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6730586
• LogD (pH = 7.4): 1.6653801
• Log P: 1.6731575
• Molar Refractivity: 40.0642 cm^3
• Polarizability: 15.369477 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimetyl Sulfoxide; Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 70-72 °C; 70-72 °C; 70-72 °C(lit.); 70-72°C; 70-72°C; 71-73°C; 72 - 74°C
• Boiling Point: 280-281 °C/709 mmHg; 280-281 °C/709 mmHg(lit.); 280-281°C/708mm; 280-281°C/708mm
• Hydrophobicity(logP): 1.985

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38; R:22-36/37/38
• Safety Statements: 26; 26-37; S:26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 95%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: HOC6H4CO2CH3

DETAILS

Sigma Aldrich - 252794

Packaging
25, 100 g in glass bottle