Basic information
- CAS
446-34-4- Standard SMILES
Cc1ccc([N+](=O)[O-])c(F)c1- InChIKey
WZMOWQCNPFDWPA-UHFFFAOYSA-N- Molecular formula
- C7H6FNO2
- Average molar mass
- 155.13 g/mol
- Monoisotopic mass
- 155.0382566
Names & identifiers
- Preferred name
- Benzene, 2-fluoro-4-methyl-1-nitro-
- IUPAC
- 2-fluoro-4-methyl-1-nitrobenzene
- English name
- 3-Fluoro-4-nitrotoluene
- Molecular formula
- C7H6FNO2
- Molecular weight
- 155.13
Names & synonyms
3-Fluoro-4-nitrotoluene446-34-42-Fluoro-4-methyl-1-nitrobenzeneBenzene, 2-fluoro-4-methyl-1-nitro-gamma-Cyclodextrin, 2-hydroxypropyl ethersEINECS 207-166-5NSC 25756AI3-52229DTXSID6060002RefChem:562575DTXCID4040343207-166-5
Show more names
3-fluoro-4-nitrobenzenePIDKD3-Fluor-4-nitrotoluol3-Fluoro-4-nitrotluene3-fluoro-4-Nitrotoluol2-FLUORO-4-METHYL-1-NIT3-Fluoro-4-nitrotoluene>3-Fluoro-4-nitrotoluene 99%
MFCD000070535-Methyl-2-nitrofluorobenzene2-fluoro-4-methyl-1-nitro-benzene2-Fluoro-4-methylnitrobenzeneNSC257563-fluoro4-nitrotoluene4-nitro-3-fluorotoluene3-fluoro-4-nitro toluene
Database identifiers
- CAS
446-34-4- PubChem CID
- 67966
- DTXSID
DTXSID6060002- EC Number
- 207-166-5
- Nikkaji
- J196.142J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Melting point
- 52 · 52-55 °C (lit.)
- Boiling point
- 97 · 97-98 °C/3 mmHg (lit.)
- Density
- 1 · 1,438 g/cm3
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Insoluble in water
- form
- powder to crystal
- color
- Light orange to Yellow to Green
- BRN
- 2502584 · 2502584
- InChI
- InChI=1S/C7H6FNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
- InChIKey
- WZMOWQCNPFDWPA-UHFFFAOYSA-N
- SMILES
- C1([N+]([O-])=O)=CC=C(C)C=C1F
- CAS DataBase Reference
- 446 · 446-34-4(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3-Fluoro-4-nitrotoluene(446-34-4)
- EPA Substance Registry System
- 3 · 3-Fluoro-4-nitrotoluene (446-34-4)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335-H302-H312-H331
- Precautionary statements
- 304 · P304+P340-P405-P501a-P261-P280-P305+P351+P338-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37-45-37-28A-24/25
- RIDADR
- 2811 · UN2811
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29049090 · 29049090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (96%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (98%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98%): 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, 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 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (98%)；Acute Tox. 4 (96%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (98%)；STOT SE 3 (98%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN2811
- hs_code
- 29049090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37-45-37-28A-24/25
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335-H302-H312-H331
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P304+P340-P405-P501a-P261-P280-P305+P351+P338-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 2-fluoro-4-methyl-1-nitro-: INACTIVE
Applications
Uses3-Fluoro-4-nitrotoluene has been used in the preparation of IκB kinase (IKK) inhibitor, BMS [N1-(1,8-dimethylimidazo[1,2-a]quinolin-4-yl)-ethane-1,2-diamine].
Upstream & downstream products
Downstream products
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Related reactions
171 records
Compound notes
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