3-cyanobenzoic acid

• ChemBase ID: 77846
• Molecular Formular: C8H5NO2
• Molecular Mass: 147.1308
• Monoisotopic Mass: 147.03202841
• SMILES: O=C(c1cc(ccc1)C#N)O
• Canonical SMILES: N#Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
• InChIKey: GYLKKXHEIIFTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanobenzoic acid
• IUPAC Traditional name: M-cyanobenzoic acid
• Synonyms: m-CYANOBENZOIC ACID; Isophthalic acid mononitrile; 3-Cyanobenzoic acid; 3-Carboxybenzonitrile; 3-Cyanobenzoic acid; 间氰基苯甲酸; 3-氰基苯甲酸

Database IDs

• CAS Number: 1877-72-1
• EC Number: 217-511-1
• MDL Number: MFCD00002486
• Beilstein Number: 1862566
• PubChem SID: 24849661; 162042697
• PubChem CID: 15875

CALCULATED PROPERTIES

• Acid pKa: 3.8770325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14091516
• LogD (pH = 7.4): -1.7383807
• Log P: 1.4869249
• Molar Refractivity: 39.0358 cm^3
• Polarizability: 14.502183 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-220°C; 219-224°C; 220-224 °C; 220-224 °C(lit.); 220-224°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: NCC6H4CO2H

DETAILS

MP Biomedicals - 05225456

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 157163

Packaging
10 g in poly bottle