4-Nitrotoluene-2-sulphonic acid

• Catalog Number: ACM121039
• Product Name: 4-Nitrotoluene-2-sulphonic acid
• CAS: 121-03-9
• Category: Heterocyclic Organic Compound
• IUPAC Name: 2-methyl-5-nitrobenzenesulfonic acid
• Molecular Weight: 217.2g/mol
• Molecular Formula: C7H7NO5S
• Canonical SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
• InChI: InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
• InChI Key: ZDTXQHVBLWYPHS-UHFFFAOYSA-N
• Melting Point: 133.5 °C
• Solubility: 3.07 M;VERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORM
• Color/Form: PRISMS OR PLATES FROM WATER
• Complexity: 314
• Covalently-Bonded Unit Count: 1
• EC Number: 204-445-3
• Exact Mass: 217.004493g/mol
• Formal Charge: 0
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Heavy Atom Count: 14
• Monoisotopic Mass: 217.004493g/mol
• NSC Number: 9580
• Rotatable Bond Count: 1
• UNII: JBO1Z0PMOH
• XLogP3: 0.9