CAS 401-81-0 Benzene, 1-iodo-3-(trifluoromethyl)- (HCID 67868)

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Basic information

CAS: 401-81-0
Standard SMILES: FC(F)(F)c1cccc(I)c1
InChIKey: IGISPMBUGPHLBY-UHFFFAOYSA-N
Molecular formula: C7H4F3I
Average molar mass: 272.01 g/mol
Monoisotopic mass: 271.93098279

Names & identifiers

Preferred name: Benzene, 1-iodo-3-(trifluoromethyl)-
IUPAC: 1-iodo-3-(trifluoromethyl)benzene
English name: 3-Iodobenzotrifluoride
Molecular formula: C7H4F3I
Molecular weight: 272.01

Names & synonyms

1-Iodo-3-(trifluoromethyl)benzene401-81-0m-IodobenzotrifluorideBenzene, 1-iodo-3-(trifluoromethyl)-m-(Trifluoromethyl)iodobenzeneToluene, alpha,alpha,alpha-trifluoro-m-iodo-EINECS 206-934-7NSC 88322RefChem:562493InChI=1/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-43-IodobenzotrifluorideMFCD00001049

Show more names

1-IODO-3-(TRI3-IodobenzotrifL3-Iodobenzotrifloride3-idobenzotrifluoride3-Iodobenztrifluoride3-Iodo-benzotriflourideM-IODO TRIFLUORO TOLUENE

alpha,alpha,alpha-Trifluoro-m-iodotolueneKW752XDX451-iodo-3-trifluoromethylbenzeneNSC-883221-Iodo-3-(trifluoromethyl)benzene;1-Iodo-3-(trifluoromethyl)benzene3-trifluoromethyliodobenzene1-(trifluoromethyl)-3-iodobenzene3-iodo-1-(trifluoromethyl)benzene

Database identifiers

CAS: 401-81-0
PubChem CID: 67868
DTXSID: DTXSID6059948
UNII: KW752XDX45
EC Number: 206-934-7
Nikkaji: J208.647F

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 132

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: -8 °C · -8 °C
Boiling point: 82 · 82-82.5 °C/25 mmHg (lit.)
Density: 1.887 g/mL · 1.887 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.517(lit.)
Flash point: 158 °F · 158 °F
storage temp.: 2 · 2-8°C(protect from light)
form: clear liquid
color: Colorless to Light orange to Yellow
Specific Gravity: 1.887 · 1.887
Water Solubility: Insoluble
Sensitive: Light Sensitive
BRN: 2088596 · 2088596
InChI: 1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (89.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P337+P317, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.