Basic information
- CAS
646989-36-8- Standard SMILES
COc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]- InChIKey
ULCYZNNAMJNPMX-UHFFFAOYSA-N- Molecular formula
- C8H5ClF3NO3
- Average molar mass
- 255.58 g/mol
- Monoisotopic mass
- 254.9910052
Names & identifiers
- Preferred name
- 1-Chloro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
- IUPAC
- 1-chloro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
- English name
- 1-Chloro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
- Molecular formula
- C8H5ClF3NO3
- Molecular weight
- 255.58
Names & synonyms
1-chloro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene646989-36-82-Chloro-4-methoxy-5-nitrobenzotrifluorideMFCD00119612SCHEMBL4475384DTXSID40381608SBB101627DB-303039CS-03123371-Chloro-5-methoxy-4-nitro-2-trifluoromethyl-benzene4-chloro-2-methoxy-1-nitro-5-(trifluoromethyl)benzeneBenzene, 1-chloro-5-methoxy-4-nitro-2-(trifluoromethyl)-
Database identifiers
- CAS
646989-36-8- PubChem CID
- 2780002
- DTXSID
DTXSID40381608
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2909309090 · 2909309090
Safety & regulation
Safety data
- hs_code
- 2909309090
- hazard_code
- Xi
- hazard_note
- Irritant
Chemistry & industry
Applications
Uses1-Chloro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene is a reactant in the synthesis of K-Ras inhibitors which may prevent the activation of lesions in human cancers.
Suppliers5 total
苏州施亚生物科技有限公司17715136450 · [email protected]
武汉艾瑞尔化学科技有限公司18986259541 18986259541 · [email protected]
江西弗莱医药科技有限公司15870833005 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
2 records
Compound notes
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