1,2-dichloro-3-iodobenzene

• ChemBase ID: 92601
• Molecular Formular: C6H3Cl2I
• Molecular Mass: 272.89849
• Monoisotopic Mass: 271.86565346
• SMILES: Clc1c(c(ccc1)I)Cl
• Canonical SMILES: Clc1c(Cl)cccc1I
• InChI: InChI=1S/C6H3Cl2I/c7-4-2-1-3-5(9)6(4)8/h1-3H
• InChIKey: VGJKBWPZBVBXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-iodobenzene
• IUPAC Traditional name: 1,2-dichloro-3-iodobenzene
• Synonyms: 2,3-Dichloroiodobenzene; 2,3-Dichloroiodobenzene; 1,2-Dichloro-3-iodobenzene; 1,2-Dichloro-3-iodobenzene; 1,2-二氯-3-碘苯

Database IDs

• CAS Number: 2401-21-0
• EC Number: 219-276-0
• MDL Number: MFCD00001034
• Beilstein Number: 2247168
• PubChem SID: 162079299
• PubChem CID: 75459

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1102796
• LogD (pH = 7.4): 4.1102796
• Log P: 4.1102796
• Molar Refractivity: 49.0301 cm^3
• Polarizability: 19.469982 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-37°C; 35-36 °C(lit.)
• Boiling Point: 121-123°C/16mm; 123-126 °C/20 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98+%
• Linear Formula: Cl2C6H3I