Basic information
- CAS
769-10-8- Standard SMILES
Cc1c(F)cccc1[N+](=O)[O-]- InChIKey
GXPIVRKDWZKIKZ-UHFFFAOYSA-N- Molecular formula
- C7H6FNO2
- Average molar mass
- 155.13 g/mol
- Monoisotopic mass
- 155.03825665
Names & identifiers
- Preferred name
- 2-Fluoro-6-nitrotoluene
- IUPAC
- 1-fluoro-2-methyl-3-nitrobenzene
- English name
- 2-Fluoro-6-nitrotoluene
- Molecular formula
- C7H6FNO2
- Molecular weight
- 155.13
Names & synonyms
2-Fluoro-6-nitrotoluene769-10-81-Fluoro-2-methyl-3-nitrobenzeneBenzene, 1-fluoro-2-methyl-3-nitro-EINECS 212-203-3NSC-10333DTXSID50227689CS8J828P35NSC 103332-METHYL-3-FLUORONITROBENZENE6-NITRO-2-FLUOROTOLUENETOLUENE, 2-FLUORO-6-NITRO-
Show more names
2-NITRO-6-FLUO2-Fluoro-6-nitrotolu2-Fluoro-6-nitrotluene2-fluoro-6-NitrotoluolIrbinitinib Impurity 8Irbinitinib Impurity 92-Fluoro-6-nitrotoluene98%
RefChem:87124DTXCID50150180212-203-3GXPIVRKDWZKIKZ-UHFFFAOYSA-N1-fluor-2-methyl-3-nitrobenzene2-nitro-6-fluorotolueneMFCD000071976-fluoro-2-nitrotoluene
Database identifiers
- CAS
769-10-8- PubChem CID
- 69854
- DTXSID
DTXSID50227689- UNII
- CS8J828P35
- EC Number
- 212-203-3
- Nikkaji
- J193.147D
Properties
Computed structural properties
- XLogP
- 2.6
- 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
- 6.5 · 6.5-7 °C (lit.)
- Boiling point
- 97 °C/11 · 97 °C/11 mmHg (lit.)
- Density
- 1.27 g/mL · 1.27 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.523(lit.)
- Flash point
- 192 °F · 192 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Light yellow to Amber to Dark green
- Specific Gravity
- 1.27 · 1.270
- BRN
- 2361978 · 2361978
- InChI
- InChI=1S/C7H6FNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
- InChIKey
- GXPIVRKDWZKIKZ-UHFFFAOYSA-N
- SMILES
- C1(F)=CC=CC([N+]([O-])=O)=C1C
- CAS DataBase Reference
- 769 · 769-10-8(CAS DataBase Reference)
- FDA UNII
- 8 J828P35 · CS8J828P35
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335-H227-H302-H312-H331
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P210e-P405-P501a
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-28A-24/25
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29049090 · 29049090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.9%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 2811
- 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
- 26-36-28A-24/25
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335-H227-H302-H312-H331
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338-P210e-P405-P501a
Chemistry & industry
Applications
Uses1-Fluoro-2-methyl-3-nitrobenzene
Uses2-Fluoro-6-nitrotoluene has been used in the preparation of 4-fluoroindole via Leimgruber-Batcho procedure.
General Description2-Fluoro-6-nitrotoluene undergoes reduction in the presence of stannous chloride, followed by benzoylation to yield N-(3-fluoro-o-tolyl)benzamide. 2-Fluoro-6-nitrotoluene undergoes reaction with concentrated nitric acid at 100°C to yield 2-fluoro-6-nitrobenzoic acid.
Preparation methods
PreparationUsing 2-fluoro-4-nitrotoluene as a raw material, 98% pure 2-fluoro-6-nitrotoluene can be obtained through reduction, salt formation (acid dissolution), nitration, diazotization, alcoholysis, and steam distillation.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
20 records
Compound notes
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