1-(chloromethyl)-2-iodobenzene

• ChemBase ID: 145525
• Molecular Formular: C7H6ClI
• Molecular Mass: 252.48001
• Monoisotopic Mass: 251.92027587
• SMILES: c1ccc(c(c1)CCl)I
• Canonical SMILES: ClCc1ccccc1I
• InChI: InChI=1S/C7H6ClI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
• InChIKey: FTMNWZHKQGKKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-iodobenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-iodobenzene
• Synonyms: 2-Iodobenzyl chloride; 1-(ChloroMethyl)-2-iodobenzene; 邻碘氯苄

Database IDs

• CAS Number: 59473-45-9
• EC Number: 261-779-2
• MDL Number: MFCD00000898
• PubChem SID: 162239730; 24851596
• PubChem CID: 101064

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4894323
• LogD (pH = 7.4): 3.4894323
• Log P: 3.4894323
• Molar Refractivity: 49.2874 cm^3
• Polarizability: 19.183334 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31 °C(lit.)
• Boiling Point: 147-149 °C/32 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.635(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: IC6H4CH2Cl

DETAILS

Sigma Aldrich - 193496

Packaging
10 g in glass bottle