3-(methoxycarbonyl)benzoic acid

• ChemBase ID: 23644
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(c1cc(C(=O)OC)ccc1)O
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)
• InChIKey: WMZNGTSLFSJHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: isophthalic acid, methyl ester
• Synonyms: mono-Methyl isophthalate; Benzene-1,3-dicarboxylic acid monomethyl ester; Isophthalic acid monomethyl ester; Methyl hydrogen isophthalate; 3-(Methoxycarbonyl)benzoic acid; 间苯二甲酸单甲酯; 间苯二甲酸氢甲酯

Database IDs

• CAS Number: 1679-64-7; 1877-71-0
• MDL Number: MFCD00029972
• Beilstein Number: 2048750
• PubChem SID: 24879458; 160986951
• PubChem CID: 601880

CALCULATED PROPERTIES

• Acid pKa: 3.8491127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.020471422
• LogD (pH = 7.4): -1.6048318
• Log P: 1.6343057
• Molar Refractivity: 45.3395 cm^3
• Polarizability: 17.138458 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-194°C; 194 - 196°C; 194-196 °C(lit.)
• Hydrophobicity(logP): 2.033

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H4(CO2H)CO2CH3

DETAILS

Sigma Aldrich - 555401

Application
Exploited in the synthesis of polymer films.1
Packaging
1, 5 g in glass bottle