Basic information
- CAS
101066-87-9- Standard SMILES
N#Cc1ccc(I)cc1C(F)(F)F- InChIKey
RBRTXKYFMXVIER-UHFFFAOYSA-N- Molecular formula
- C8H3F3IN
- Average molar mass
- 297.02 g/mol
- Monoisotopic mass
- 296.92623
Names & identifiers
- Preferred name
- 4-Iodo-2-(trifluoromethyl)benzonitrile
- IUPAC
- 4-iodo-2-(trifluoromethyl)benzonitrile
- English name
- 4-Iodo-2-(trifluoromethyl)benzonitrile
- Molecular formula
- C8H3F3IN
- Molecular weight
- 297.02
Names & synonyms
4-Iodo-2-(trifluoromethyl)benzonitrile101066-87-9DTXSID10584886RefChem:293510DTXCID10535651625-680-12-Cyano-5-iodobenzotrifluoridebenzonitrile, 4-iodo-2-(trifluoromethyl)-MFCD084580914-Cyano-3-(trifluoromethyl)iodobenzene4-iodo-2-(trifluoromethyl)benzenecarbonitrileSCHEMBL1643378
Show more names
4-iodo-2-(trifluoromethy)benzonitrile2-Cyano-5-iodobenzotrifluoride, 4-Iodo-alpha,alpha,alpha-trifluoro-o-tolunitrile
2-trifluoromethyl-4-iodobenzonitrile4-iodo-2-trifluoromethylbenzonitrileSBB055284AKOS005063983AC-4099CS-W008365PS-71524-iodo-2-(trifluoromethyl) benzonitrile
Database identifiers
- CAS
101066-87-9- PubChem CID
- 16218337
- DTXSID
DTXSID10584886- EC Number
- 625-680-1
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 50 · 50-55 °C
- Boiling point
- 282.3 · 282.3±40.0 °C(Predicted)
- Density
- 1.95 · 1.95±0.1 g/cm3(Predicted)
- Flash point
- 110 °C · 110 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform, Ethyl Acetate (Slightly)
- form
- Solid
- color
- Light Yellow
- Water Solubility
- Slightly soluble in water.
- Sensitive
- Light Sensitive
- InChI
- 1S/C8H3F3IN/c9-8(10,11)7-3-6(12)2-1-5(7)4-13/h1-3H
- InChIKey
- RBRTXKYFMXVIER-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1cc(I)ccc1C#N
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (95.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (95.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (95.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.1%)；Acute Tox. 4 (95.1%)；Skin Irrit. 2 (97.6%)；Eye Irrit. 2 (97.6%)；Acute Tox. 4 (95.1%)；STOT SE 3 (95.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 3439 6.1/PG 3
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
Chemistry & industry
Applications
Uses4-Iodo-2-(trifluoromethyl)benzonitrile is used as pharmaceutical intermediates
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
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]
陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
42 records
Compound notes
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