5-cyanobenzene-1,3-dicarboxylic acid

• ChemBase ID: 136211
• Molecular Formular: C9H5NO4
• Molecular Mass: 191.1403
• Monoisotopic Mass: 191.02185765
• SMILES: c1c(cc(cc1C(=O)O)C(=O)O)C#N
• Canonical SMILES: N#Cc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C9H5NO4/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H,(H,11,12)(H,13,14)
• InChIKey: YKADUTAIRWMMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyanobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-cyanobenzene-1,3-dicarboxylic acid
• Synonyms: H2CyIPT; 5-Cyanoisophthalic acid; 5-Cyano-1,3-benzenedicarboxylic acid; 5-氰基间苯二甲酸; 5-氰基-1,3-苯二甲酸

Database IDs

• CAS Number: 23341-13-1
• EC Number: 245-594-4
• MDL Number: MFCD16621431
• PubChem SID: 162230482
• PubChem CID: 90070

CALCULATED PROPERTIES

• Acid pKa: 3.3486044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3322663
• LogD (pH = 7.4): -5.3542876
• Log P: 1.1445078
• Molar Refractivity: 46.292 cm^3
• Polarizability: 16.948465 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-252 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C9H5NO4

DETAILS

Sigma Aldrich - 714739

Packaging
1 g in glass bottle
Protocols & Applications
Selected Applications of MOFs in Sustainable Energy Technologies
Metal Organic Framework Linkers Technology Spotlight