2-Fluoro-1,3-dimethyl-5-nitrobenzene

HCID 11367232

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Basic information

CAS: 1736-85-2
Standard SMILES: Cc1cc([N+](=O)[O-])cc(C)c1F
InChIKey: VJEBIHTVWPSCEM-UHFFFAOYSA-N
Molecular formula: C8H8FNO2
Average molar mass: 169.15 g/mol
Monoisotopic mass: 169.05390666

Names & identifiers

Preferred name: 2-Fluoro-1,3-dimethyl-5-nitrobenzene
IUPAC: 2-fluoro-1,3-dimethyl-5-nitrobenzene
English name: 2-Fluoro-1,3-diMethyl-5-nitrobenzene
Molecular formula: C8H8FNO2
Molecular weight: 169.15

Names & synonyms

2-Fluoro-1,3-dimethyl-5-nitrobenzene1736-85-2DTXSID20463653RefChem:260797DTXCID104144722-Fluoro-5-nitro-m-xyleneBenzene, 2-fluoro-1,3-dimethyl-5-nitro-MFCD220550062-fluoro-1,3-dimethyl-5-nitro-benzene3,5-dimethyl-4-fluoronitrobenzeneSCHEMBL76981VJEBIHTVWPSCEM-UHFFFAOYSA-N

Show more names

2.6-Dimethyl-4-nitrofluorbenzol2-fluoro-1,3-dimethylnitrobenzene1-Fluoro-2,6-dimethyl-4-nitrobenzene1,3-Dimethyl-2-fluoro-5-nitrobenzene

4-fluoro-3,5-dimethylnitrobenzeneAKOS0159988683,5-dimethyl-4-fluoro-1-nitrobenzeneCS-W005736AS-18160SY037765DB-104601O10774

Database identifiers

CAS: 1736-85-2
PubChem CID: 11367232
DTXSID: DTXSID20463653
EC Number: 982-760-1

Properties

Computed structural properties

XLogP: 2.6
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: 168

Physicochemical properties

Melting point: 42 · 42-43 °C
Boiling point: 111 · 111-112 °C(Press: 14 Torr)
Density: 1.225 · 1.225±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
color: Brown
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
HS Code: 2904990090 · 2904990090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2904990090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Uses2-Fluoro-1,3-dimethyl-5-nitrobenzene is an intermediate used to prepare (benzoylaminophenoxy)phenol derivatives as androgen receptor antagonists.