4-chloroaniline; sulfuric acid

• ChemBase ID: 131914
• Molecular Formular: C6H8ClNO4S
• Molecular Mass: 225.65002
• Monoisotopic Mass: 224.98625642
• SMILES: c1cc(ccc1N)Cl.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1ccc(cc1)Cl
• InChI: InChI=1S/C6H6ClN.H2O4S/c7-5-1-3-6(8)4-2-5;1-5(2,3)4/h1-4H,8H2;(H2,1,2,3,4)
• InChIKey: FVCNNBSVXVADEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroaniline; sulfuric acid
• IUPAC Traditional name: 4-chloroaniline; sulfuric acid
• Synonyms: 4-Chloroaniline-UL-14C

Database IDs

• CAS Number: 108321-68-2
• MDL Number: MFCD00132969
• PubChem SID: 24859422; 162226191
• PubChem CID: 163616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7441368
• LogD (pH = 7.4): 1.748311
• Log P: 1.7483646
• Molar Refractivity: 35.5632 cm^3
• Polarizability: 13.317585 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); R; Toxic (T)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 45-23/24/25-33-43-50/53
• Safety Statements: 53-28.1-36/37-45-60-61
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-15 mCi per mmol

DETAILS

Sigma Aldrich - 323950

包装
screw cap bottle