CAS 455-88-9 Benzene, 1-fluoro-2-methyl-4-nitro- (HCID 68001)

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Basic information

CAS: 455-88-9
Standard SMILES: Cc1cc([N+](=O)[O-])ccc1F
InChIKey: XUCYJGMIICONES-UHFFFAOYSA-N
Molecular formula: C7H6FNO2
Average molar mass: 155.13 g/mol
Monoisotopic mass: 155.03825665

Names & identifiers

Preferred name: Benzene, 1-fluoro-2-methyl-4-nitro-
IUPAC: 1-fluoro-2-methyl-4-nitrobenzene
English name: 2-Fluoro-5-nitrotoluene
Molecular formula: C7H6FNO2
Molecular weight: 155.13

Names & synonyms

2-Fluoro-5-nitrotoluene455-88-9Benzene, 1-fluoro-2-methyl-4-nitro-EINECS 207-251-7DTXSID9060021RefChem:562485DTXCID8040430207-251-71-Fluoro-2-methyl-4-nitrobenzene4-fluoro-3-methylnitrobenzene1-fluoro-2-methyl-4-nitro-benzeneToluene, 2-fluoro-5-nitro-

Show more names

2-Fluoro-5-nitrotoluene,97%uoro-5-nitrotoLFluoronitrotolueneFluoronitrotoluene22-Fluor-5-nitrotoluol2-Fluoro-5-nitrotluene

5-nitro-2-fluorotolueneMFCD000072842-Methyl-4-nitrofluorobenzene3-Methyl-4-fluoronitrobenzene4-fluoro-3-methyl-nitrobenzeneCK1191AKOS005063604CS-W020035

Database identifiers

CAS: 455-88-9
PubChem CID: 68001
DTXSID: DTXSID9060021
UNII: GE8K87X255
EC Number: 207-251-7
Nikkaji: J56F

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 38 · 38-40 °C (lit.)
Boiling point: 99 · 99-100 °C/13 mmHg (lit.)
Density: 1.3021 · 1.3021 (estimate)
Flash point: 221 °F · 221 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to lump
color: White to Light yellow to Green
BRN: 1940341 · 1940341
InChI: InChI=1S/C7H6FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
InChIKey: XUCYJGMIICONES-UHFFFAOYSA-N
SMILES: C1(F)=CC=C([N+]([O-])=O)C=C1C
CAS DataBase Reference: 455 · 455-88-9(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 4% (2 of 50) of reports.

Warning

H302 (96%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.