Basic information
- 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
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
FluorochloroanilineNSC 102903-Chloro-4-fluAKOS BBS-00003577Chloro-4-fluoroanil3-Chloro-4-fluoroaniGefitinib Impurity KGefitinib IMpurity V
3-Chloro-4-fluorophenylamineGefitinib Impurity 363-chloro-4-fluoro aniline3-chloro-4-fluoro-anilineMFCD000077674-fluoro-3-chlorophenylamine3-Chloro-4-fluoroaniline(Chunks or pellets)3-chloro-4-fluoro-phenylamine
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
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
GHS classification
GHS Classification
Danger
H301 (55.7%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (43%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (60.8%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H318 (36.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H331 (55.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H373 (60.8%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
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.；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
Regulatory Information
Status: Active Update: 25-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24633
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%)；Acute Tox. 4 (43%)；Acute Tox. 3 (60.8%)；Eye Dam. 1 (36.7%)；Acute Tox. 3 (55.7%)；STOT RE 2 (60.8%)
Regulatory information
Regulatory Information
Status: Active Update: 25-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24633
3-Chloro-4-fluoroaniline: Does not have an individual approval but may be used under an appropriate group standard
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
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