Basic information
- CAS
372-39-4- Standard SMILES
Nc1cc(F)cc(F)c1- InChIKey
KQOIBXZRCYFZSO-UHFFFAOYSA-N- Molecular formula
- C6H5F2N
- Average molar mass
- 129.11 g/mol
- Monoisotopic mass
- 129.0390056
Overview
structure in first source
Names & identifiers
- Preferred name
- 3,5-Difluoroaniline
- IUPAC
- 3,5-difluoroaniline
- English name
- 3,5-Difluoroaniline
- Molecular formula
- C6H5F2N
- Molecular weight
- 129.11
Names & synonyms
3,5-Difluoroaniline372-39-4Benzenamine, 3,5-difluoro-93F28C8C0XNSC-81289DTXSID0059906RefChem:91509DTXCID0039300206-752-83,5-DifluorobenzenamineMFCD000077633,5-difluorophenylamine
Show more names
NSC 812895-Difluoroaniline3, 5-2 fluoro aniline3,5-Difluoroaniline>3,5-Difluoroaniline,98%3,5-Difluoroaniline 98%
3,5 difluoroaniline3,5-Difluoro AnilineCS-D11255ANBP-11914Q270941673,5-difluoranilin3,5-difluoroanilin
Database identifiers
- CAS
372-39-4- PubChem CID
- 96595
- DTXSID
DTXSID0059906- UNII
- 93F28C8C0X
- EC Number
- 206-752-8
- Nikkaji
- J79.608E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 87.1
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionOther Solid
Physicochemical properties
- Melting point
- 37 · 37-41 °C (lit.)
- Boiling point
- 80 °C · 80°C 20mm
- Density
- 1 · 1,295 g/cm3
- refractive index
- 1 · 1,512-1,514
- Flash point
- 167 °F · 167 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Water Solubility
- Insoluble in water
- form
- Low Melting Solid
- pka
- 2.57 · 2.57±0.10(Predicted)
- color
- White to yellow
- BRN
- 2802286 · 2802286
- InChI
- InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
- InChIKey
- KQOIBXZRCYFZSO-UHFFFAOYSA-N
- SMILES
- C1(N)=CC(F)=CC(F)=C1
- CAS DataBase Reference
- 372 · 372-39-4(CAS DataBase Reference)
- FDA UNII
- 93 F28C8C0X · 93F28C8C0X
- EPA Substance Registry System
- 3 · 3,5-Difluoroaniline (372-39-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332-H335-H302+H312+H332-H301+H311+H331-H315-H319
- Precautionary statements
- 304 · P304+P340-P305+P351+P338-P501a-P261-P264-P270-P271-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P280
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 28 · 28-36/37/39-26-36
- RIDADR
- 1325 · UN 1325 4.1/PG 2
- WGK Germany
- 3 · 3
- F
- 8 · 8-10-23
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29214200 · 29214200
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (99.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 153 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Benzenamine, 3,5-difluoro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 3,5-difluoro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 4 (99.3%)
Safety data
- F
- 8-10-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29214200
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 28-36/37/39-26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H312-H332-H335-H302+H312+H332-H301+H311+H331-H315-H319
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P304+P340-P305+P351+P338-P501a-P261-P264-P270-P271-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P280
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 250,000 - <550,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzenamine, 3,5-difluoro-: ACTIVE
Applications
Uses3,5-Difluoroaniline has been used in the preparation of 3,5-difluorodimethylaniline.
General DescriptionIn vitro nephrotoxic effects of 3,5-difluoroaniline has been investigated in renal cortical slices obtained from the kidneys of untreated, male Fischer 344 rats.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
216 records
Compound notes
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