1,2-dichloro-4-(trichloromethyl)benzene

• ChemBase ID: 78251
• Molecular Formular: C7H3Cl5
• Molecular Mass: 264.36372
• Monoisotopic Mass: 261.8677385
• SMILES: ClC(c1cc(c(cc1)Cl)Cl)(Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
• InChIKey: ATYLRBXENHNROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-(trichloromethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-4-(trichloromethyl)benzene
• Synonyms: 1,2-Dichloro-4-(trichloromethyl)benzene; 3,4-Dichlorobenzotrichloride 97+%; 3,4-Dichlorobenzotrichloride; 3,4-二氯三氯苄

Database IDs

• CAS Number: 13014-24-9
• EC Number: 235-869-7
• MDL Number: MFCD00018820
• PubChem SID: 162043037; 24880064
• PubChem CID: 25608

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6792436
• LogD (pH = 7.4): 4.6792436
• Log P: 4.6792436
• Molar Refractivity: 56.1457 cm^3
• Polarizability: 21.678759 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.576 g/mL at 25 °C(lit.)
• Refractive Index: n20/D >1.5890(lit.)

Safety Information

• Storage Warning: Toxic/Corrosive
• RTECS: CZ5475000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Linear Formula: Cl2C6H3CCl3

DETAILS

Sigma Aldrich - 562955

Packaging
500 g in glass bottle