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Basic information
- CAS
14733-68-7- Standard SMILES
O=c1[nH]c2cc(C(F)(F)F)ccc2o1- InChIKey
DNBWZEBCBIKPNJ-UHFFFAOYSA-N- Molecular formula
- C8H4F3NO2
- Average molar mass
- 203.12 g/mol
- Monoisotopic mass
- 203.01941286
Names & identifiers
- Preferred name
- 2-Benzoxazolinone, 5-(trifluoromethyl)-
- IUPAC
- 5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one
- English name
- 5-(Trifluoromethyl)benzoxazol-2(3H)-one
- Molecular formula
- C8H4F3NO2
- Molecular weight
- 203.12
Names & synonyms
14733-68-7BRN 12144072-BENZOXAZOLINONE, 5-(TRIFLUOROMETHYL)-5-(Trifluoromethyl)-2-benzoxazolinoneDTXSID90163678RefChem:256428DTXCID20861695-(Trifluoromethyl)benzoxazol-2(3H)-one5-(trifluoromethyl)benzo[d]oxazol-2(3H)-one5-(trifluoromethyl)-3H-1,3-benzoxazol-2-oneMFCD016643115-(trifluoromethyl)-1,3-benzoxazol-2(3H)-one
Show more names
2(3H)-Benzoxazolone,5-(trifluoromethyl)-5-(trifluoromethyl)benzenebenzo[d]azole-2(3H)-one
SCHEMBL1331615AC4342AKOS017547852BS-45491SY1301615-trifluoromethyl-1,3-benzoxazol-2(3H)-oneF7793455-(Trifluoromethyl)benzo[d]oxazol-2(3H)-one, AldrichCPR
Database identifiers
- CAS
14733-68-7- PubChem CID
- 26852
- DTXSID
DTXSID90163678- Nikkaji
- J65.959B
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 253
Physicochemical properties
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- solid
- Appearance
- Off-white to light yellow Solid
- InChI
- 1S/C8H4F3NO2/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13)
- InChIKey
- DNBWZEBCBIKPNJ-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1ccc2OC(=O)Nc2c1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P405-P501
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 Oral · Acute Tox. 3 Oral
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P270-P301+P310-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers17 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
天津诺康医药科技有限公司022-23989838 13810451150 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
西安峥鎏生物科技有限公司15594552852 · [email protected]
江苏艾康生物医药研发有限公司
Related reactions
3 records
Compound notes
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