4-chloro(1,2,3,4,5,6-13C6)aniline

• ChemBase ID: 164498
• Molecular Formular: C6H6ClN
• Molecular Mass: 133.52746903
• Monoisotopic Mass: 133.03900591
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)N)Cl
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13cH][13cH]1)Cl
• InChI: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: QSNSCYSYFYORTR-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro(1,2,3,4,5,6-^1^3C₆)aniline
• IUPAC Traditional name: 4-chloro(1,2,3,4,5,6-^1^3C₆)aniline
• Synonyms: p-Aminochlorobenzene-13C6; p-Chloroaniline-13C6; 4-Chloro-1-aminobenzene-13C6; 4-Chloroaniline-13C6; 4-Chlorobenzenamine-13C6; 4-Amino-1-chlorobenzene-13C6; 4-Aminochlorobenzene-13C6; 1-Amino-4-chlorobenzene-13C6; NSC 36941-13C6; 4-Chlorophenylamine-13C6

Database IDs

• CAS Number: 89059-39-2
• PubChem SID: 162258633
• PubChem CID: 71314782

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

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; methanol
• Apperance: Pale Brown Solid