3-isothiocyanatobenzoic acid

• ChemBase ID: 33063
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: C(=Nc1cc(C(=O)O)ccc1)=S
• Canonical SMILES: S=C=Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)
• InChIKey: PJRBPKOOGLKPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isothiocyanatobenzoic acid
• IUPAC Traditional name: 3-isothiocyanatobenzoic acid
• Synonyms: 3-Isothiocyanatobenzoic acid; 3-Carboxyphenyl isothiocyanate; 3-Isothiocyanatobenzoic acid; 3-羧基苯基异硫氰酸酯

Database IDs

• CAS Number: 2131-63-7
• EC Number: 000-000-0
• MDL Number: MFCD00041367
• Beilstein Number: 2209003
• PubChem SID: 160996370
• PubChem CID: 75046

CALCULATED PROPERTIES

• Acid pKa: 3.8157902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9656257
• LogD (pH = 7.4): -0.6024449
• Log P: 2.652654
• Molar Refractivity: 50.3771 cm^3
• Polarizability: 18.349043 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165°C; ca 165°C dec.

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%