3-Chloro-4-fluoroaniline
Basic information
- CAS
367-21-5- Standard SMILES
Nc1ccc(F)c(Cl)c1- InChIKey
YSEMCVGMNUUNRK-UHFFFAOYSA-N- Molecular formula
- C6H5ClFN
- Average molar mass
- 145.56 g/mol
- Monoisotopic mass
- 145.009455
Overview
intermediate in manufacture of flamprop isopropyl & flamprop methyl; structure in first source
Names & identifiers
- Preferred name
- 3-Chloro-4-fluoroaniline
- IUPAC
- 3-chloro-4-fluoroaniline
- English name
- 3-Chloro-4-fluoroaniline
- Molecular formula
- C6H5ClFN
- Molecular weight
- 145.56
Names & synonyms
3-CHLORO-4-FLUOROANILINE367-21-5Benzenamine, 3-chloro-4-fluoro-Aniline, 3-chloro-4-fluoro-7L63CC70UQNSC-10290DTXSID0038754RefChem:93423DTXCID8018754206-682-83-Chloro-4-fluorobenzenamine4-FLUORO-3-CHLOROANILINE
Show more names
3-CHLORO-4-FLUORO-PHENYLAMINEFluorochloroanilineNSC 102903-Chloro-4-fluAKOS BBS-00003577Chloro-4-fluoroanil3-Chloro-4-fluoroaniGefitinib Impurity KGefitinib IMpurity V
3-Chloro-4-fluorophenylamineGefitinib Impurity 36MFCD000077673-chloro-4-fluoro aniline3-chloro-4-fluoro-anilineCHLOROFLUOROANILINE4-fluoro-3-chlorophenylamineZINC157622
Database identifiers
- CAS
367-21-5- PubChem CID
- 9708
- DTXSID
DTXSID0038754- UNII
- 7L63CC70UQ
- EC Number
- 206-682-8
- Nikkaji
- J94.735K
Properties
Computed structural properties
- XLogP
- 2.1
- 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
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP1.95
Physicochemical properties
- Melting point
- 42 · 42-44 °C (lit.)
- Boiling point
- 227 · 227-228 °C (lit.)
- Density
- 1 · 1,226 g/cm3
- bulk density
- 1000 kg/m3 · 1000kg/m3
- vapor pressure
- 0.01 hPa · 0.01 hPa (20 °C)
- refractive index
- 1 · 1,54-1,542
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 10 g/l · 10g/l
- pka
- 3.6 · 3.60±0.10(Predicted)
- form
- Crystalline Solid
- color
- Beige to brown
- PH
- 7 · 7 (10g/l, H2O, 20℃)
- Water Solubility
- 10 g/L · 10 g/L (20 ºC)
- BRN
- 1562786 · 1562786
- Stability
- Stable. Incompatible with strong oxidizing agents, acids, acid chlorides, acid anhydrides, chloroformates. May be air-sensitive.
- InChI
- 1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
- InChIKey
- YSEMCVGMNUUNRK-UHFFFAOYSA-N
- SMILES
- Nc1ccc(F)c(Cl)c1
- CAS DataBase Reference
- 367 · 367-21-5(CAS DataBase Reference)
- FDA UNII
- 7 L63CC70UQ · 7L63CC70UQ
- EPA Substance Registry System
- 3 · 3-Chloro-4-fluoroaniline (367-21-5)
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H373
- Precautionary statements
- 260 · P260-P280-P301+P310-P302+P352+P312-P304+P340+P311-P314
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- T,Xi,Xn
- Risk Statements
- 23 · 23/24/25-33-36/37/38-20/21/22
- Safety Statements
- 36 · 36/37/39-45-26
- RIDADR
- 2811 · UN 2811 6.1/PG 2
- WGK Germany
- 2 · 2
- F
- 9 · 9-23
- Hazard Note
- Irritant/Toxic
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29214210 · 29214210
- 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. 3 InhalationAcute Tox. 3 OralSTOT RE 2
- Toxicity
- 50 orally · LD50 orally in Rabbit: 506 mg/kg
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (55.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 79 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: 3-chloro-4-fluoroaniline (EC: 206-682-8)
3-Chloro-4-fluoroaniline: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (55.7%)
Safety data
- F
- 9-23
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 2
- hs_code
- 29214210
- Toxicity
- LD50 orally in Rabbit: 506 mg/kg
- risk_code
- 23/24/25-33-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- T,Xi,Xn
- hazard_note
- Irritant/Toxic
- safety_code
- 36/37/39-45-26
- hazard_class
- TOXIC
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301+H311+H331-H373
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralSTOT RE 2
- Precautionary statements
- P260-P280-P301+P310-P302+P352+P312-P304+P340+P311-P314
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 3-chloro-4-fluoro-: ACTIVE
Applications
Uses4-Fluoro-3-chloroaniline, is an organic Fluorinated building block used for the synthesis of pharmaceutical and biologically active compounds such as, novel 6-Fluorobenzothiazole-substituted pyrazole analogues, having antiinflammatory activity.
General DescriptionThe exposure of workers to 3-chloro-4-fluoroaniline (CFA) was monitored by an HPLC method.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
353 records
Compound notes
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