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

• ChemBase ID: 7353
• Molecular Formular: C7H3ClF3I
• Molecular Mass: 306.4513996
• Monoisotopic Mass: 305.89201044
• SMILES: c1c(c(cc(c1)C(F)(F)F)I)Cl
• Canonical SMILES: Clc1ccc(cc1I)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3I/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H
• InChIKey: SSLWFPKNYZEOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-iodo-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-iodo-4-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-3-iodobenzotrifluoride; 3-IODO-4-CHLOROBENZOTRIFLUORIDE; 1-Chloro-2-iodo-4-(trifluoromethyl)benzene; 4-Chloro-3-iodobenzotrifluoride; 4-Chloro-3-iodobenzotrifluoride 98%; 4-氯-3-碘三氟甲苯

Database IDs

• CAS Number: 672-57-1
• EC Number: 211-593-2
• MDL Number: MFCD00001037
• Beilstein Number: 1870212
• PubChem SID: 160970660; 24858364
• PubChem CID: 69596

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: 19.079973 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/0.5 mmHg(lit.); 58-60°C/0.5mm; 58-60°C/0.5mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.973; 1.973 g/mL at 25 °C(lit.)
• Refractive Index: 1.540; 1.5400; n20/D 1.54(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful/Light Sensitive/Keep Cold; IRRITANT; Light Sensitive
• European Hazard Symbols: Corrosive (C); Irritant (Xi); Harmful (Xn)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34; 36/38
• Safety Statements: 23-26-37; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H315-H319
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: ClC6H3(I)CF3

DETAILS

MP Biomedicals - 05220546

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 304344

Packaging
25 g in glass bottle