CAS 141738-80-9 3-Chloro-4-iodobenzotrifluoride (HCID 2736612)

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Basic information

CAS: 141738-80-9
Standard SMILES: FC(F)(F)c1ccc(I)c(Cl)c1
InChIKey: ULJRBVGSKAKZKQ-UHFFFAOYSA-N
Molecular formula: C7H3ClF3I
Average molar mass: 306.45 g/mol
Monoisotopic mass: 305.89201044

Names & identifiers

Preferred name: 3-Chloro-4-iodobenzotrifluoride
IUPAC: 2-chloro-1-iodo-4-(trifluoromethyl)benzene
English name: 3-Chloro-4-iodobenzotrifluoride
Molecular formula: C7H3ClF3I
Molecular weight: 306.45

Names & synonyms

3-Chloro-4-iodobenzotrifluoride141738-80-9DTXSID30371477RefChem:278314DTXCID40322511624-037-22-chloro-1-iodo-4-(trifluoromethyl)benzeneBenzene, 2-chloro-1-iodo-4-(trifluoromethyl)-MFCD000425622-chloro-4-(trifluoromethyl)iodobenzene3-chloro-4-iodobenzotrifluoride (stabilized with copper chip)buttpark 9857-21

Show more names

2-ChlorBUTTPARK 98\57-213-chloro-4-iodo-trifluoromethylbenzene

3-chloro-4-iodobenzotrifluoride97%3-chloro-4-iodobenzotrifluoride 97%SCHEMBL81273SCHEMBL19471036SCHEMBL316151532-chloro-4-trifluoromethyliodobenzeneAKOS0091581913-Chloro-4-iodobenzotrifluoride, 97%

Database identifiers

CAS: 141738-80-9
PubChem CID: 2736612
DTXSID: DTXSID30371477
EC Number: 624-037-2

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Physicochemical properties

Boiling point: 58 · 58-60°C 0,2mm
Density: 1.9802 g/mL · 1.9802 g/mL at 25 °C
refractive index: 20 · n20/D 1.534
Flash point: 58 · 58-60°C/0.2mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: liquid
color: Clear
InChI: InChI=1S/C7H3ClF3I/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H
InChIKey: ULJRBVGSKAKZKQ-UHFFFAOYSA-N
SMILES: C1(I)=CC=C(C(F)(F)F)C=C1Cl
CAS DataBase Reference: 141738 · 141738-80-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H302-H319-H413
Precautionary statements: 261 · P261-P280a-P304+P340-P405-P501a-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (86.7%)

Safety data

hs_code: 29039990
risk_code: 36/37/38-36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
Hazard statements: H315-H335-H302-H319-H413
Precautionary statements: P261-P280a-P304+P340-P405-P501a-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313