Benzene, 1-iodo-2-(trifluoromethyl)-

HCID 67957
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Basic information

CAS
444-29-1
Standard SMILES
FC(F)(F)c1ccccc1I
InChIKey
IGZGUYVVBABKOY-UHFFFAOYSA-N
Molecular formula
C7H4F3I
Average molar mass
272.01 g/mol
Monoisotopic mass
271.93098279

Names & identifiers

Preferred name
Benzene, 1-iodo-2-(trifluoromethyl)-
IUPAC
1-iodo-2-(trifluoromethyl)benzene
English name
2-Iodobenzotrifluoride
Molecular formula
C7H4F3I
Molecular weight
272.01

Names & synonyms

444-29-11-Iodo-2-(trifluoromethyl)benzeneo-TrifluoromethyliodobenzeneBenzene, 1-iodo-2-(trifluoromethyl)-NSC 88291EINECS 207-147-1Toluene, alpha,alpha,alpha-trifluoro-o-iodo-RefChem:562490InChI=1/C7H4F3I/c8-7(9,10)5-3-1-2-4-6(5)11/h1-42-Iodobenzotrifluorideo-IodobenzotrifluorideMFCD00001041
Show more names
2-IodobenzotrifL2-Iodobenztrifluorideo-iodotrifluorotolueneO-IODINE TRIFLUORO TOLUENE2-Iodobenzotrifluoride,99%2-IODOBENZOTRIFLUORIDE 99%
iodobenzotrifluorideNSC-882912-Iodo-a,a,a-trifluorotoluene2-Iodo-alpha,alpha,alpha-trifluorotoluene2-(TRIFLUOROMETHYL)IODOBENZENEalpha,alpha,alpha-Trifluoro-2-iodotoluene1-iodo-2-trifluoromethylbenzeneNSC88291

Database identifiers

CAS
444-29-1
PubChem CID
67957
DTXSID
DTXSID6059998
UNII
3E96JVT6QZ
EC Number
207-147-1
Nikkaji
J196.133K

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
11

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Boiling point
197 · 197-198 °C750 mm Hg(lit.)
Density
1.939 g/mL · 1.939 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.531(lit.)
Flash point
178 °F · 178 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
form
Liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (85.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (85.1%)

Safety data

wgk
3
tsca
TSCA listed
ridadr
UN 3265 8/PG 2
hs_code
29039990
risk_code
34-36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-iodo-2-(trifluoromethyl)-: ACTIVE
Applications · 1 item

Uses2-Iodobenzotrifluoride acts as a reagent in the preparation, cyclooxygenase-1 inhibitory activity, and docking studies of aminoalkoxyphenylbenzamides. Prepartion and SAR of tricyclic 4,4-dimethyl-3,4-dihydrochromeno[3,4-d]imidazole derivatives as microsomal prostaglandin E2 synthase-1 (mPGES-1) inhibitors.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

42 records
New reaction record

Compound notes

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