4-Fluoro-3-nitrotoluene (HCID 136287)

Names & identifiers

Preferred name: 4-Fluoro-3-nitrotoluene
IUPAC: 1-fluoro-4-methyl-2-nitrobenzene
English name: 4-Fluoro-3-nitrotoluene
Molecular formula: C7H6FNO2
Molecular weight: 155.13

Names & synonyms

4-Fluoro-3-nitrotoluene446-11-7NSC 93795DTXSID40196234RefChem:523243DTXCID50118725670-378-51-Fluoro-4-methyl-2-nitrobenzene3-Nitro-4-Fluorotoluene2-fluoro-5-methylnitrobenzeneBenzene, 1-fluoro-4-methyl-2-nitro-1-FLUORO-4-METHYL-2-NITRO-BENZENE

Show more names

TIMTEC-BB SBB0086243-nitro-4-fluorotoluol4-Fluoride-3-Nitrotoluene4-Fluoro-3-nitrotoluene>4-Fluoro-3-nitrotoluene99%4-Fluoro-3-nitrotoluene 99%

MFCD000070604-Fluro-3-nitrotolueneOORBDHOQLZRIQR-UHFFFAOYSA-1-fluoro-2-nitro-4-methyl-benzene1-Fluoro-4-methyl-2-nitrobenzene #AB00831F0562NSC93795

Database identifiers

CAS: 446-11-7
PubChem CID: 136287
DTXSID: DTXSID40196234
EC Number: 670-378-5
Nikkaji: J236.134E

Properties

Computed structural properties

XLogP: 2.3
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

Physicochemical properties

Melting point: 28 °C · 28 °C
Boiling point: 241 °C · 241 °C
Density: 1.262 · 1.262
refractive index: 1.524 · 1.524
Flash point: 22 °C · 22 °C
storage temp.: Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 1.262 · 1.262
color: Red-brown
InChI: InChI=1S/C7H6FNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey: OORBDHOQLZRIQR-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(C)C=C1[N+]([O-])=O
CAS DataBase Reference: 446 · 446-11-7(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Fluoro-3-nitrotoluene(446-11-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332-H335-H302+H312+H332-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,C
Risk Statements: 20 · 20/21/22-36/37/38-34
Safety Statements: 26 · 26-36-45-36/37/39
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
HS Code: 2904990090 · 2904990090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P262, P264, P270, P271, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P320, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2904990090
risk_code: 20/21/22-36/37/38-34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-36-45-36/37/39
hazard_class: 6.1
Hazard statements: H302-H312-H332-H335-H302+H312+H332-H315-H319
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

DescriptionThe molecular structure of 4-fluoro-3-nitrotoluene contains four functional groups: benzene ring, fluorine atom, nitro group and methyl group. Among them, the benzene ring is the basic structural unit of aromatic compounds, the fluorine atom has a strong electron-withdrawing property, the nitro group is a strong electron-withdrawing group, and the methyl group is an electron-donating group. 4-fluoro-3-nitrotoluene has a wide range of applications in organic synthesis, mainly as a pharmaceutical and pesticide intermediate. For example, it can be used to synthesize a variety of drugs, such as cardiovascular drugs, anti-inflammatory drugs, antibiotics, etc. In pesticides, 4-fluoro-3-nitrotoluene can prepare herbicides, fungicides, insecticides, etc. In addition, 4-fluoro-3-nitrotoluene can also be used as an intermediate in synthetic dyes, plastics, synthetic fibers, etc. In analytical chemistry, it can be used as a standard solution for titration analysis, calibration of instruments and devices, evaluation methods, working standards, quality assurance/quality control, etc.

Uses4-Fluoro-3-nitrotoluene serves as an electrophile in SNAr etherification reactions and acts as a reagent for synthesizing quinoline-based diamines, including quinolin-4-yl)-N3-(4-methyl-2-nitrophenyl)-propane-1,3-diamine and N1-(7-Chloroquinolin-4-yl)-N2-(2-((4-methyl-2-nitrophenyl)amino)ethyl)ethane-1,2-diamine[1][2].