1-Bromo-4-fluoro-2-methyl-5-nitrobenzene

HCID 10036983CAS 170098-98-3

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(F)c([N+](=O)[O-])cc1Br
InChIKey: VMXDJIHJOUZBAW-UHFFFAOYSA-N
Molecular formula: C7H5BrFNO2
Average molar mass: 234.02 g/mol
Monoisotopic mass: 232.94876872

Names & identifiers

Preferred name: 1-Bromo-4-fluoro-2-methyl-5-nitrobenzene
IUPAC: 1-bromo-4-fluoro-2-methyl-5-nitrobenzene
English name: 1-Bromo-4-fluoro-2-methyl-5-nitrobenzene, 5-Bromo-2-fluoro-4-methylnitrobenzene
Molecular formula: C7H5BrFNO2
Molecular weight: 234.02

Names & synonyms

1-Bromo-4-fluoro-2-methyl-5-nitrobenzene170098-98-3RefChem:2286102-Bromo-5-fluoro-4-nitrotolueneMFCD111105501-bromo-4-fluoro-2-methyl-5-nitro-benzeneBenzene, 1-bromo-4-fluoro-2-methyl-5-nitro-SCHEMBL601789DTXSID101277251AKOS022186987SCHEMBL297395132-Bromo-5-fluoro-4-nitrotoluene, 97%

Show more names

2-Bromo-5-fluoro-4-nitrotoluene 97%2-Bromo-5-fluoro-4-nitrotoluene97%5-BroMo-2-fluoro-4-Methylnitrobenzene4-Fluoro-2-methyl-5-nitrobromobenzene1-Bromo-4-fluoro-2-methyl-5-nitrobenzene, 5-Bromo-2-fluoro-4-methylnitrobenzene

1Bromo-4-fluoro-2-methyl-5-nitrobenzeneAC-37388AS-19432FB176779SY0390072-BROMO-5-FLUORO-4-NITRO TOLUENEDB-363467CS-0036275

Database identifiers

CAS: 170098-98-3
PubChem CID: 10036983
DTXSID: DTXSID101277251
EC Number: 982-466-3

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Physicochemical properties

Boiling point: 290.7 · 290.7±35.0 °C(Predicted)
Density: 1.696 · 1.696±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly)
form: Solid
color: White to Off-White
InChI: InChI=1S/C7H5BrFNO2/c1-4-2-6(9)7(10(11)12)3-5(4)8/h2-3H,1H3
InChIKey: VMXDJIHJOUZBAW-UHFFFAOYSA-N
SMILES: C1(Br)=CC([N+]([O-])=O)=C(F)C=C1C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2904990090 · 2904990090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.