Basic information
- Standard SMILES
O=[N+]([O-])c1ccccc1F- InChIKey
PWKNBLFSJAVFAB-UHFFFAOYSA-N- Molecular formula
- C6H4FNO2
- Average molar mass
- 141.1 g/mol
- Monoisotopic mass
- 141.02260659
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-Fluoro-2-nitrobenzene
- IUPAC
- 1-fluoro-2-nitrobenzene
- English name
- 1-Fluoro-2-nitrobenzene
- Molecular formula
- C6H4FNO2
- Molecular weight
- 141.1
Names & synonyms
1-Fluoro-2-nitrobenzene1493-27-22-Fluoronitrobenzeneo-FluoronitrobenzeneBenzene, 1-fluoro-2-nitro-NSC-518699WUK5DS6YXDTXSID1061730RefChem:432781DTXCID2034837216-088-0o-Nitrofluorobenzene
Show more names
uoro-2-nitrobenzeneFluoronitrobenzene12-flouromitrobrnzene1-Fluoro-2-nitrobenzOlanzapine Impurity 21-Fluor-2-nitrobenzol
127723-77-72-Nitrofluorobenzene2-fluoro-1-nitrobenzene1-Fluoro-2-nitro-benzeneBenzene, o-nitrofluoro-MFCD00007048FluoronitrobenzeneBenzene, fluoronitro-
Database identifiers
- CAS
1493-27-2- PubChem CID
- 73895
- DTXSID
DTXSID1061730- ChEMBL
CHEMBL49252- UNII
- 9WUK5DS6YX
- EC Number
- 216-088-0
- Nikkaji
- J47.807E
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 134
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.84
Density1.338 @25 °C
Vapor Pressure0.29 [mmHg]
Physical DescriptionClear yellow liquid; [Aldrich MSDS]
Physicochemical properties
- Melting point
- -9 · -9--6 °C (lit.)
- Boiling point
- 116 °C/22 · 116 °C/22 mmHg (lit.)
- Density
- 1.338 g/mL · 1.338 g/mL at 25 °C (lit.)
- vapor pressure
- 3.09 Pa · 3.09Pa at 25℃
- refractive index
- 20 · n20/D 1.532(lit.)
- Flash point
- 202 °F · 202 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Ethyl Acetate, Methanol
- form
- Liquid
- Specific Gravity
- 1.338 · 1.338
- color
- deep greenish-yellow
- Water Solubility
- immiscible
- BRN
- 607262 · 607262
- InChI
- 1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
- InChIKey
- PWKNBLFSJAVFAB-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccccc1F
- LogP
- 1.69 · 1.69
- CAS DataBase Reference
- 1493 · 1493-27-2(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Benzene, 1-fluoro-2-nitro-(1493-27-2)
- EPA Substance Registry System
- 1 · Benzene, 1-fluoro-2-nitro- (1493-27-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 302 · H302+H332-H311-H372-H411
- Precautionary statements
- 273 · P273-P280-P301+P312-P302+P352+P312-P304+P340+P312-P314
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,T,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-36/37
- RIDADR
- 2810 · 2810
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic/Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29049085 · 29049085
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 2STOT RE 1
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (79.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 191 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzene, 1-fluoro-2-nitro-
Status: Active Update: 06-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11928
1-Fluoro-2-nitrobenzene: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses methemoglobinemia in acute oral toxic-dose studies of rats; [RTECS] A skin and strong eye irritant; May cause methemoglobinemia; [Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 3 (79.1%)
Safety & protection
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2810
- hs_code
- 29049085
- risk_code
- 36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08,GHS09
- hazard_code
- Xi,T,Xn
- hazard_note
- Toxic/Irritant
- safety_code
- 26-36-36/37
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H302+H332-H311-H372-H411
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 2STOT RE 1
- Precautionary statements
- P273-P280-P301+P312-P302+P352+P312-P304+P340+P312-P314
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-fluoro-2-nitro-: ACTIVE
Applications
Uses1-Fluoro-2-nitrobenzene is an intermediate in the synthetic preparations of various pharmaceutical goods.
Useso-Nitrofluorobenzene is an intermediate in the synthetic preparations of various pharmaceutical goods.
Upstream & downstream products
Upstream raw materials
Downstream products
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