2-aminobenzene-1,4-disulfonic acid

• ChemBase ID: 287066
• Molecular Formular: C6H7NO6S2
• Molecular Mass: 253.25288
• Monoisotopic Mass: 252.97147895
• SMILES: Nc1c(ccc(c1)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)
• InChIKey: LDCCBULMAFILCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobenzene-1,4-disulfonic acid
• IUPAC Traditional name: 2-aminobenzene-1,4-disulfonic acid
• Synonyms: 2-Amino-1,4-benzenedisulfonic acid; 2,5-Disulfoaniline; Aniline-2,5-disulfonic acid; 2-Aminobenzene-1,4-disulfonic acid; 苯胺-2,5-二磺酸

Database IDs

• CAS Number: 98-44-2
• EC Number: 202-669-6
• MDL Number: MFCD00035753
• PubChem SID: 180672597
• PubChem CID: 60988

CALCULATED PROPERTIES

• Acid pKa: -3.1401622
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.2466946
• LogD (pH = 7.4): -5.2466645
• Log P: -4.8695173
• Molar Refractivity: 52.0034 cm^3
• Polarizability: 20.967745 Å^3
• Polar Surface Area: 134.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• RTECS: CZ9250000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%