benzene-1,3-dicarboxylic acid

• ChemBase ID: 104207
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: OC(=O)c1cccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
• InChIKey: QQVIHTHCMHWDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: isophthalic acid
• Synonyms: Isophthalic acid; Benzene-1,3-dicarboxylic acid; ISOPHTHALIC ACID; meta-Phthalic acid; 1,3-苯二甲酸; 间苯二甲酸

Database IDs

• CAS Number: 121-91-5
• EC Number: 204-506-4
• MDL Number: MFCD00002516
• Beilstein Number: 1909332
• Merck Index: 145197
• PubChem SID: 24895954; 162091021
• PubChem CID: 8496
• CHEBI ID: 30802
• Chemspider ID: 8182
• Wikipedia Title: Isophthalic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.549126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.80838
• LogD (pH = 7.4): -5.014065
• Log P: 1.2884116
• Molar Refractivity: 40.5704 cm^3
• Polarizability: 15.081231 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: White crystalline solid
• Melting Point: 341-343 °C(lit.); 344-348°C subl.; 345 - 348 °C
• Boiling Point: Boiling point not applicable. Product sublimes.
• Flash Point: 93 °C
• Auto Ignition Point: 1198 °F
• Density: 1.526 g/cm^3, Solid; 1.54 g/cm^3 at 20 °C; 1.540
• Vapor Pressure: 1.5 E-8 mmHg at 25 °C
• Vapor Density: 5.7 (estimated) (Air = 1)
• pKa: 3.46, 4.46

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: NT2007000
• German water hazard class: 2
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H4-1,3-(CO2H)2

DETAILS

MP Biomedicals - 02155107

(Benzene-1,3-dicarboxylic acid)

Sigma Aldrich - I19209

Packaging
2 kg in poly bottle
500 g in poly bottle