3,5-diisothiocyanatobenzoic acid

• ChemBase ID: 52099
• Molecular Formular: C9H4N2O2S2
• Molecular Mass: 236.27026
• Monoisotopic Mass: 235.97141938
• SMILES: C(=O)(c1cc(cc(c1)N=C=S)N=C=S)O
• Canonical SMILES: S=C=Nc1cc(N=C=S)cc(c1)C(=O)O
• InChI: InChI=1S/C9H4N2O2S2/c12-9(13)6-1-7(10-4-14)3-8(2-6)11-5-15/h1-3H,(H,12,13)
• InChIKey: FYIAGFHYULXJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diisothiocyanatobenzoic acid
• IUPAC Traditional name: 3,5-diisothiocyanatobenzoic acid
• Synonyms: 3,5-Diisothiocyanatobenzoic acid

Database IDs

• CAS Number: 151890-10-7
• MDL Number: MFCD00060701
• PubChem SID: 162056862
• PubChem CID: 616841

CALCULATED PROPERTIES

• Acid pKa: 3.556241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7367703
• LogD (pH = 7.4): 0.31660986
• Log P: 3.6744792
• Molar Refractivity: 67.44 cm^3
• Polarizability: 24.04473 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false