Basic information
- CAS
102422-55-9- Standard SMILES
O=C=NCc1ccc(C(F)(F)F)cc1- InChIKey
MBBQXHDBRSSIKS-UHFFFAOYSA-N- Molecular formula
- C9H6F3NO
- Average molar mass
- 201.14 g/mol
- Monoisotopic mass
- 201.04014847
Names & identifiers
- Preferred name
- 4-(Trifluoromethyl)benzyl isocyanate
- IUPAC
- 1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
- English name
- 4-Trifluoromethylbenzylisocyanate
- Molecular formula
- C9H6F3NO
- Molecular weight
- 201.15
Names & synonyms
4-(Trifluoromethyl)benzyl isocyanateRefChem:517139688-598-5102422-55-94-Trifluoromethylbenzylisocyanate1-(isocyanatomethyl)-4-(trifluoromethyl)benzeneBenzene, 1-(isocyanatomethyl)-4-(trifluoromethyl)-MFCD07779315Benzene,1-(isocyanatomethyl)-4-(trifluoromethyl)-SCHEMBL1648872DTXSID50624952GEO-02377
Show more names
Trifluoromethyl Benzylisocyanate3-(Trifluoromethyl)benzylhydrazide4-(Trifluoromethyl)benzyl isocyanate 95%1-(trifluoromethyl)-4-(isocyanatomethyl)benzene
SBB092729[4-(trifiuoromethyl)benzyl]isocyanate[4-(trifluoromethyl)benzyl]isocyanateAKOS005255206[4-(trifluoromethyl) benzyl]isocyanateFT07920AS-33231SY024325
Database identifiers
- CAS
102422-55-9- PubChem CID
- 22337699
- DTXSID
DTXSID50624952- EC Number
- 688-598-5
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Boiling point
- 212 ℃ · 212℃
- Density
- 1.21 · 1.21
- Flash point
- 89 ℃ · 89℃
- storage temp.
- -20 °C · Storage temp. -20°C
- form
- liquid
- color
- Colourless
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 315 · H315-H317-H319-H330-H334-H335
- Precautionary statements
- 260 · P260-P264-P280-P302+P352-P304+P340+P310-P305+P351+P338
- HS Code
- 2929100090 · 2929100090
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (66.7%)
Safety data
- hs_code
- 2929100090
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- Hazard statements
- H315-H317-H319-H330-H334-H335
- Precautionary statements
- P260-P264-P280-P302+P352-P304+P340+P310-P305+P351+P338
Chemistry & industry
Applications
Usesfoaming agent
Suppliers48 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [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]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
Related reactions
56 records
Compound notes
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