1-Fluoro-4-methanesulfonyl-2-nitrobenzene

HCID 313137CAS 453-72-5

Substructure search Find similar structures

Basic information

Standard SMILES: CS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIKey: OUSNDSFSTBZESM-UHFFFAOYSA-N
Molecular formula: C7H6FNO4S
Average molar mass: 219.19 g/mol
Monoisotopic mass: 219.00015701

Names & identifiers

Preferred name: 1-Fluoro-4-methanesulfonyl-2-nitrobenzene
IUPAC: 1-fluoro-4-methylsulfonyl-2-nitrobenzene
English name: 4-Methylsulfonyl-2-nitrofluorobenzene
Molecular formula: C7H6FNO4S
Molecular weight: 219.19

Names & synonyms

1-fluoro-4-methanesulfonyl-2-nitrobenzeneRefChem:432835671-227-6453-72-51-fluoro-4-(methylsulfonyl)-2-nitrobenzene4-Methylsulfonyl-2-nitrofluorobenzene1-fluoro-4-methylsulfonyl-2-nitrobenzeneMFCD000250664-fluoro-3-nitrophenyl methyl sulfone4-Fluoro-3-nitrophenyl methyl sulphone2-Fluoro-5-methyl sulfonyl nitrobenzene1-fluoro-4-methylsulfonyl-2-nitro-benzene

Show more names

4-METHYLSULFONYL-2-N2-FLUORO-5-METHYLSULPHONYLNITROBENZENE4-Fluoro-3-nitrophenylMethylSulfone>2-Fluoro-5-Methylsulphenyl Nitrobenzene4-Methylsulphonyl-2-nitro-fluorobenzene(4-Fluoro-3-nitrophenyl)(methyl) sulfone1-FLUORO-4-METHYLSULPHONYL-2-NITROBENZENE

2-fluoro-5-methylsulfonylnitrobenzeneNSC226257SCHEMBL550564SCHEMBL14008592SCHEMBL29550525DTXSID70310380OUSNDSFSTBZESM-UHFFFAOYSA-N4-fluoro-3-nitrophenyl methylsulfone

Database identifiers

CAS: 453-72-5
PubChem CID: 313137
DTXSID: DTXSID70310380
EC Number: 671-227-6
Nikkaji: J308.989D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 88.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 318

Physicochemical properties

Melting point: 152 · 152-158 °C
Boiling point: 396.3 · 396.3±42.0 °C(Predicted)
Density: 1.487 · 1.4870 (estimate)
storage temp.: Store at room temperature
form: Crystalline Powder
color: White to light yellow-green
InChI: InChI=1S/C7H6FNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey: OUSNDSFSTBZESM-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(S(C)(=O)=O)C=C1[N+]([O-])=O
CAS DataBase Reference: 453 · 453-72-5(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H317
Precautionary statements: 280 · P280
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22-36
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 29049090 · 29049090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 29049090
risk_code: 36/37/38-22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 37/39-26
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H317
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P280

Chemistry & industry

Upstream & downstream products

Upstream raw materials

4-Fluorophenyl methyl sulfone 4-Chloro-3-nitrophenyl methyl sulfone 4-Fluorobenzenesulfonyl chloride 4-Fluorothioanisole 4-Fluorothiophenol

Downstream products

2-Nitro-4-methylsulfonylbenzoic acid {[4-(Methylsulfonyl)-2-nitrophenyl]amino}acetic acid 1-[4-(Methylsulfonyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid

Suppliers50 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

17 records

New reaction record

HRID 69860 reaction equation

HRID 69860As reactantuspto-grants-2014_09

HRID 131818 reaction equation

HRID 131818As reactantuspto-grants-2008_06

HRID 159613 reaction equation

HRID 159613As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 169844 reaction equation

HRID 169844As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 410955 reaction equation

HRID 410955As reactantuspto-grants-2014_06

HRID 559865 reaction equation

HRID 559865As reactantuspto-grants-2011_11

HRID 598950 reaction equation

HRID 598950As reactantuspto-grants-2011_03

HRID 676469 reaction equation

HRID 676469As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

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