3-Fluoroaniline
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Basic information
- CAS
372-19-0- Standard SMILES
Nc1cccc(F)c1- InChIKey
QZVQQUVWFIZUBQ-UHFFFAOYSA-N- Molecular formula
- C6H6FN
- Average molar mass
- 111.12 g/mol
- Monoisotopic mass
- 111.04842736
Overview
3-fluoroaniline is a derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate. It is a fluoroaniline and a primary arylamine.
Names & identifiers
- Preferred name
- 3-Fluoroaniline
- IUPAC
- 3-fluoroaniline
- English name
- 3-Fluoroaniline
- Molecular formula
- C6H6FN
- Molecular weight
- 111.12
Names & synonyms
3-FLUOROANILINE372-19-0m-FluoroanilineBenzenamine, 3-fluoro-3-FluoranilinTLL4X88AZPNSC-10300CHEBI:27873DTXSID10190683RefChem:93943DTXCID50113174206-747-0
Show more names
NSC 10300AKOS 911543-fluoro-anilin
1-Amino-3-fluorobenzene3-FluorobenzenamineAniline, 3-fluoro-Aniline, m-fluoro-3-Fluoro-phenylamine3-fluorophenylaminem-fluorophenylaminem-aminofluorobenzene
Database identifiers
- CAS
372-19-0- PubChem CID
- 9742
- DTXSID
DTXSID10190683- ChEMBL
CHEMBL58888- ChEBI
CHEBI:27873- UNII
- TLL4X88AZP
- EC Number
- 206-747-0
- Nikkaji
- J55.227E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.9
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.3
Physicochemical properties
- Melting point
- -2 °C · -2°C
- Boiling point
- 186 °C756 · 186 °C756 mm Hg(lit.)
- Density
- 1.156 g/mL · 1.156 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.542(lit.)
- Flash point
- 171 °F · 171 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 8 g/l · 8g/l (calculated)
- form
- Liquid
- pka
- 3.5 · 3.5(at 25℃)
- Specific Gravity
- 1.156 · 1.156
- color
- Clear yellow to brown
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 (11.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 51 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Fluoroaniline: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (11.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- BY1400000
- ridadr
- UN 2941 6.1/PG 3
- hs_code
- 29214210
- risk_code
- 22-37/38-41-36/38-33-23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic/Irritant
- safety_code
- 26-36/39-37/39-45-36/37-28
- hazard_class
- 6.1
Chemistry & industry
Applications
Uses3-Fluoroaniline is used in the preparation of acetic acid-(3-fluoro-anilide by reacting with acetic acid anhydride. Further, it serves as a reagent in the preparation of radamide analogs as Grp94 inhibitors, which has potential to be antitumor agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
422 records
Compound notes
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