Basic information
- CAS
392-09-6- Standard SMILES
COC(=O)c1ccc([N+](=O)[O-])cc1F- InChIKey
KJCVCRCYCOWPFY-UHFFFAOYSA-N- Molecular formula
- C8H6FNO4
- Average molar mass
- 199.14 g/mol
- Monoisotopic mass
- 199.02808589
Names & identifiers
- Preferred name
- Methyl 2-fluoro-4-nitrobenzoate
- IUPAC
- methyl 2-fluoro-4-nitrobenzoate
- English name
- Methyl 2-fluoro-4-nitrobenzenecarboxylate
- Molecular formula
- C8H6FNO4
- Molecular weight
- 199.14
Names & synonyms
Methyl 2-fluoro-4-nitrobenzoate2-FLUORO-4-NITROBENZOIC ACID METHYL ESTERL54H5WG7HGBenzoic acid, 2-fluoro-4-nitro-, methyl esterEINECS 206-873-6DTXSID70192441RefChem:157334DTXCID80114932206-873-6392-09-6Methyl 2-fluoro-4-nitrobenzenecarboxylateMethyl-2-fluoro-4-nitrobenzoate
Show more names
Enzalutamide Impurity 793-Fluoro-4-(methoxycarbonyl)nitrobenzene2-fluoro-4-nitro-Benzoic acid methyl ester (8CI 9CI ACI)Benzoic acid, 2-fluoro-4-nitro-, methyl ester (8CI, 9CI, ACI)
MFCD08444028UNII-L54H5WG7HGUNII-L54H5WMethyl2-fluoro-4-nitrobenzoateSCHEMBL1459233methyl 2-fluoro-4-nitro-benzoateAB2904SBB092414
Database identifiers
- CAS
392-09-6- PubChem CID
- 3013872
- DTXSID
DTXSID70192441- UNII
- L54H5WG7HG
- EC Number
- 206-873-6
- Nikkaji
- J213.620A
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Melting point
- 73 · 73-75°C
- Boiling point
- 314.6 · 314.6±32.0 °C(Predicted)
- Density
- 1.388 · 1.388
- storage temp.
- Sealed in dry,Room Temperature
- form
- crystalline solid
- color
- Pale lemon
- InChI
- InChI=1S/C8H6FNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
- InChIKey
- KJCVCRCYCOWPFY-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C([N+]([O-])=O)C=C1F
- FDA UNII
- 54 H5WG7HG · L54H5WG7HG
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
UsesMethyl 2-fluoro-4-nitrobenzoate is a pharmaceutical intermediate compound used in the preparation of the anticancer drug Venetoclax. Venetoclax is a B-cell lymphoma-2 (BCL-2) inhibitor used in the treatment of adults with chronic lymphocytic leukaemia (CLL) or small lymphocytic lymphoma (SLL), or newly diagnosed chronic lymphocytic lymphoma (SLL).
Upstream & downstream products
Upstream raw materials
Suppliers98 total
苏州道澜生物医药科技有限公司15952404857 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海策嵘生物科技有限公司[email protected]
Changzhou Jiuwu Chemical co., Ltd.+86-0519-85121086 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
Related reactions
16 records
Compound notes
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