2-chloro-1-iodo-4-(trifluoromethyl)benzene

• ChemBase ID: 7501
• Molecular Formular: C7H3ClF3I
• Molecular Mass: 306.4513996
• Monoisotopic Mass: 305.89201044
• SMILES: c1(ccc(cc1Cl)C(F)(F)F)I
• Canonical SMILES: Ic1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3I/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H
• InChIKey: ULJRBVGSKAKZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-iodo-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1-iodo-4-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-4-iodobenzotrifluoride; 3-Chloro-4-iodobenzotrifluoride; 3-Chloro-4-iodobenzotrifluoride 97%; 2-Chloro-4-(trifluoromethyl)iodobenzene; 3-氯-4-碘三氟甲苯

Database IDs

• CAS Number: 141738-80-9
• MDL Number: MFCD00042562
• PubChem SID: 160970808
• PubChem CID: 2736612

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3840833
• LogD (pH = 7.4): 4.3840833
• Log P: 4.3840833
• Molar Refractivity: 50.199 cm^3
• Polarizability: 19.081379 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-60°C/0.2mm; 58-60°C/0.2mm
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.9802; 1.9802 g/mL at 25 °C
• Refractive Index: 1.534; n20/D 1.534

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H413; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H3ClF3I

DETAILS

Sigma Aldrich - 673846

Packaging
1 g in glass bottle