2-chloro-1-iodo-4-nitrobenzene

• ChemBase ID: 7502
• Molecular Formular: C6H3ClINO2
• Molecular Mass: 283.45099
• Monoisotopic Mass: 282.88970402
• SMILES: c1c(c(cc(c1)[N+](=O)[O-])Cl)I
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Cl)I
• InChI: InChI=1S/C6H3ClINO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
• InChIKey: FQXFHRSYMORXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-iodo-4-nitrobenzene
• IUPAC Traditional name: 2-chloro-1-iodo-4-nitrobenzene
• Synonyms: 3-Chloro-4-iodonitrobenzene; 2-Chloro-1-iodo-4-nitrobenzene; 2-chloro-1-iodo-4-nitrobenzene; 3-Chloro-4-iodonitrobenzene; 2-氯-1-碘-4-硝基苯

Database IDs

• CAS Number: 41252-96-4
• EC Number: 255-278-8
• MDL Number: MFCD00024589
• Beilstein Number: 2502411
• PubChem SID: 160970809
• PubChem CID: 96640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4462192
• LogD (pH = 7.4): 3.4462192
• Log P: 3.4462192
• Molar Refractivity: 50.5458 cm^3
• Polarizability: 19.5924 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-99°C; 97-101°C; 99 - 101°C
• Hydrophobicity(logP): 3.721

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%; 98%