Basic information
- CAS
20274-69-5- Standard SMILES
O=[N+]([O-])c1cc(CO)ccc1F- InChIKey
MKWJZTFMDWSRIH-UHFFFAOYSA-N- Molecular formula
- C7H6FNO3
- Average molar mass
- 171.13 g/mol
- Monoisotopic mass
- 171.03317127
Names & identifiers
- Preferred name
- 4-Fluoro-3-nitrobenzyl alcohol
- IUPAC
- (4-fluoro-3-nitrophenyl)methanol
- English name
- 4-Fluoro-3-nitrobenzyl alcohol 96
- Molecular formula
- C7H6FNO3
- Molecular weight
- 171.13
Names & synonyms
4-Fluoro-3-nitrobenzyl alcohol20274-69-5DTXSID20400189RefChem:98984DTXCID60351045626-903-5MKWJZTFMDWSRIH-UHFFFAOYSA-N(4-fluoro-3-nitrophenyl)methanol4-Fluoro-3-nitrobenzylalcoholBenzenemethanol, 4-fluoro-3-nitro-MFCD018613964-Fluoro-3-nitro-benzyl alcohol
Show more names
4-Fluoro-3-nitrobenzyl alcohol 964-Fluoro-3-nitrobenzyl alcohol 96%
(4-Fluoro-3-nitro-phenyl)-methanolCS-W0176574-Fluoro-3-nitrobenzyl alcohol, 96%AS-19058(4-fluoro-3-nitro-phenyl)methanolBenzenemethanol, 4-fluSCHEMBL5453674-Fluoro-3-nitrobenzenemethanol
Database identifiers
- CAS
20274-69-5- PubChem CID
- 4167587
- DTXSID
DTXSID20400189- EC Number
- 626-903-5
- Nikkaji
- J1.599.586F
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 39 · 39-44 °C (lit.)
- Boiling point
- 333.7 · 333.7±27.0 °C(Predicted)
- Density
- 1.434 · 1.434
- Flash point
- 230 °F · 230 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 13.37 · 13.37±0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
- InChI
- 1S/C7H6FNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2
- InChIKey
- MKWJZTFMDWSRIH-UHFFFAOYSA-N
- SMILES
- OCc1ccc(F)c(c1)[N+]([O-])=O
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2906290090
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
Uses4-Fluoro-3-nitrobenzyl Alcohol is used as a reagent in the preparation of EW-7197 (E950000) which is a highly potent orally bioavailable inhibitor of TGF-β type I receptor kinase that is used in cancer treatment as an immunotherapeutic or antifibrotic agent.
Uses4-Fluoro-3-nitrobenzyl alcohol may be used in the synthesis of 4-fluoro-3-nitrobenzyl chloride.
General Description4-Fluoro-3-nitrobenzyl alcohol can be prepared from the reaction between borane (in THF) and 4-fluoro-3-nitrobenzoic acid (in THF) at 0°C.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers77 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
Related reactions
21 records
Compound notes
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