4-chlorobenzoic acid

• ChemBase ID: 134776
• Molecular Formular: C7H5ClO2
• Molecular Mass: 157.55905484
• Monoisotopic Mass: 157.00116192
• SMILES: c1cc(ccc1[13C](=O)O)Cl
• Canonical SMILES: O[13C](=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i7+1
• InChIKey: XRHGYUZYPHTUJZ-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzoic acid
• IUPAC Traditional name: 4-chlorobenzoic acid
• Synonyms: 4-Chlorobenzoic acid-α-13C; 4-氯苯甲酸-α-13C

Database IDs

• CAS Number: 138534-66-4
• MDL Number: MFCD01075502
• PubChem SID: 162229052
• PubChem CID: 66995527

CALCULATED PROPERTIES

• Acid pKa: 4.0682473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79079455
• LogD (pH = 7.4): -0.8837535
• Log P: 2.2348733
• Molar Refractivity: 38.119 cm^3
• Polarizability: 14.578023 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-241 °C(lit.)
• Flash Point: 238 °C; 460.4 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 157.55 by atom % calculation
• Linear Formula: ClC6H413CO2H

DETAILS

Sigma Aldrich - 587966

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.