Basic information
- Standard SMILES
Nc1cccc(Cl)c1F- InChIKey
XWBTZHDDWRNOQH-UHFFFAOYSA-N- Molecular formula
- C6H5ClFN
- Average molar mass
- 145.56 g/mol
- Monoisotopic mass
- 145.00945506
Names & identifiers
- Preferred name
- 3-Chloro-2-fluoroaniline
- IUPAC
- 3-chloro-2-fluoroaniline
- English name
- 3-Chloro-2-fluoroaniline
- Molecular formula
- C6H5ClFN
- Molecular weight
- 145.56
Names & synonyms
3-Chloro-2-fluoroaniline2106-04-9Benzenamine, 3-chloro-2-fluoro-3-Chloro-2-fluorobenzenamineAniline, 3-chloro-2-fluoro-DTXSID0062183EINECS 218-283-6RefChem:499758DTXCID5036420218-283-62-fluoro-3-chloroaniline3-chloro-2-fluoro-aniline
Show more names
BUTTPARK 29\01-51TIMTEC-BB SBB004108Gefitinib Impurity 833-Chloro-2-fluoraniline3-Chloro-2-fluoroaniline97%3-Chloro-2-fluoroaniline,98%3-Chloro-2-fluoroaniline 97%3-chloro-2-fluoro-benzenamin
MFCD000694153-chloro-2-fluorophenylamine3,4-chlorofluoroaniline3-chloro-2 fluoroaniline2-fluoro-3-chloro-aniline3-chloro-2-fluoro anilineB8HNF595PASCHEMBL112253
Database identifiers
- CAS
2106-04-9- PubChem CID
- 75014
- DTXSID
DTXSID0062183- UNII
- B8HNF595PA
- EC Number
- 218-283-6
- Nikkaji
- J298.695G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 99.1
Physicochemical properties
- Boiling point
- 214 °C · 214 °C (lit.)
- Density
- 1.324 g/mL · 1.324 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.564(lit.)
- Flash point
- 230 °F · 230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- clear liquid
- pka
- 2.15 · 2.15±0.10(Predicted)
- Specific Gravity
- 1.34 · 1.34
- color
- Colorless to Brown
- InChI
- InChI=1S/C6H5ClFN/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
- InChIKey
- XWBTZHDDWRNOQH-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=CC(Cl)=C1F
- CAS DataBase Reference
- 2106 · 2106-04-9(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · 3-Chloro-2-fluoroaniline (2106-04-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,T,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22-41-37/38-22-23/24/25
- Safety Statements
- 26 · 26-36-36/37/39-39-45
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29214200 · 29214200
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (96.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (96.2%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29214200
- risk_code
- 36/37/38-20/21/22-41-37/38-22-23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,T,Xn
- hazard_note
- Toxic
- safety_code
- 26-36-36/37/39-39-45
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 3-chloro-2-fluoro-: INACTIVE
Applications
Uses3-Chloro-2-fluoroaniline may be used in the preparation of 2-chloro-3-fluorobromobenzene and 4-((3-chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl acetate.
General Description3-Chloro-2-fluoroaniline is a dihalo-substituted aniline. Its enthalpy of vaporization at boiling point (487.15K) is 42.561kjoule/mol.
Upstream & downstream products
Downstream products
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Related reactions
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