3-(carbonochloridoyl)benzoic acid

• ChemBase ID: 246451
• Molecular Formular: C8H5ClO3
• Molecular Mass: 184.5765
• Monoisotopic Mass: 183.9927217
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)Cl
• Canonical SMILES: OC(=O)c1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C8H5ClO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,11,12)
• InChIKey: OHFLNNVKHIOKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbonochloridoyl)benzoic acid
• IUPAC Traditional name: 3-(carbonochloridoyl)benzoic acid
• Synonyms: 3-(carbonochloridoyl)benzoic acid

Database IDs

• MDL Number: MFCD06208348
• PubChem SID: 164302361
• PubChem CID: 11240862

CALCULATED PROPERTIES

• Acid pKa: 3.8725724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1895992
• LogD (pH = 7.4): -1.405804
• Log P: 1.8217412
• Molar Refractivity: 44.4289 cm^3
• Polarizability: 16.507627 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.309

Product Information

• Purity: 95%