5-Fluoro-2-nitrobenzoic acid methyl ester

HCID 5152049CAS 393-85-1

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Basic information

Standard SMILES: COC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIKey: LCAUVFVOLNRVKG-UHFFFAOYSA-N
Molecular formula: C8H6FNO4
Average molar mass: 199.14 g/mol
Monoisotopic mass: 199.02808589

Names & identifiers

Preferred name: 5-Fluoro-2-nitrobenzoic acid methyl ester
IUPAC: methyl 5-fluoro-2-nitrobenzoate
English name: 2-Nitro-5-fluorobenzoic acid, methyl ester
Molecular formula: C8H6FNO4
Molecular weight: 199.14

Names & synonyms

5-fluoro-2-nitrobenzoic acid methyl esterBenzoic acid, 5-fluoro-2-nitro-, methyl esterEC 609-664-1RefChem:535848609-664-1Methyl 5-fluoro-2-nitrobenzoate393-85-12-nitro-5-fluorobenzoic acid, methyl esterMFCD034256192-Nitro-5-fluorobenzoic acid methyl esterMethyl 5-fluoro-2-nitro-benzoateMETHYL5-FLUORO-2-NITROBENZOATE

Show more names

RARECHEM AL BF 0375Methyl 2-nitro-5-fluorobenzoate5-fluoro-3-methyl-2-nitrobenzoateMethyl5-fluoro-2-nitrobenzoate98%Methyl 5-fluoro-2-nitrobenzoate 98%5-Fluor-2-nitrobenzoesuremethylester3-Methoxycarbonyl-4-nitrofluorobenzene5-FLUORO-2-NITRO-BENZOIC ACID METHYL ESTER

SCHEMBL137523methyl 5fluoro-2-nitrobenzoateCS-W010511SY011925AMY280742-Nitro-5-fluorobenzoic Acid,Methyl EsterA824534SCHEMBL27678890

Database identifiers

CAS: 393-85-1
PubChem CID: 5152049
DTXSID: DTXSID60408886
EC Number: 609-664-1
Nikkaji: J1.367.655K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 240

Physicochemical properties

Melting point: 40 · 40-42°C
Boiling point: 282 ℃ · 282℃
Density: 1.388 · 1.388
Flash point: 124 ℃ · 124℃
storage temp.: Sealed in dry,Room Temperature
solubility: Acetone, DMSO
form: Low Melting Solid
color: White
Water Solubility: Slightly soluble in water. Soluble in dimethyl sulfoxide and acetone.
InChI: InChI=1S/C8H6FNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
InChIKey: LCAUVFVOLNRVKG-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(F)=CC=C1[N+]([O-])=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.