4-isothiocyanatobenzoic acid

• ChemBase ID: 9437
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: c1(ccc(cc1)N=C=S)C(=O)O
• Canonical SMILES: S=C=Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)
• InChIKey: RBEFRYQKJYMLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanatobenzoic acid
• IUPAC Traditional name: 4-carboxyphenylisothiocyanate
• Synonyms: 4-Carboxyphenyl isothiocyanate

Database IDs

• CAS Number: 2131-62-6
• MDL Number: MFCD00041369
• PubChem SID: 160972744
• PubChem CID: 242946

CALCULATED PROPERTIES

• Acid pKa: 4.015881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1583515
• LogD (pH = 7.4): -0.49727255
• Log P: 2.652654
• Molar Refractivity: 50.3771 cm^3
• Polarizability: 18.349094 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C(dec)

Safety Information

• Storage Warning: IRRITANT, KEEP COLD, LACHRYMATOR
• TSCA Listed: false