Basic information
- CAS
3863-11-4- Standard SMILES
Nc1ccc(F)c(F)c1- InChIKey
AXNUZKSSQHTNPZ-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
- 3,4-Difluoroaniline
- IUPAC
- 3,4-difluoroaniline
- English name
- 3,4-Difluoroaniline
- Molecular formula
- C6H5F2N
- Molecular weight
- 129.11
Names & synonyms
3,4-Difluoroaniline3863-11-4Benzenamine, 3,4-difluoro-3,4-DifluorobenzenamineAniline, 3,4-difluoro-N4MC3Z4TRFNSC-10296DTXSID80191945RefChem:91064DTXCID20114436223-381-73,4-difluoro-phenylamine
Show more names
AKOS 91142TIMTEC-BB SBB0079153, 4-2 fluoro anilineLinezolid Impurity 953,4-Difluoroaniline98%3,4-Difluoroaniline>3,4-difluoro-benzenamin
3,4-difluorophenylamineMFCD000077613,4-difluoro aniline(3,4-difluorophenyl)amine3,4-difluoranilinNSC102963,4-difloroaniline3,4-difluroaniline
Database identifiers
- CAS
3863-11-4- PubChem CID
- 77469
- DTXSID
DTXSID80191945- ChEMBL
CHEMBL4643049- UNII
- N4MC3Z4TRF
- EC Number
- 223-381-7
- Nikkaji
- J79.867C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97.1
Physicochemical properties
- Melting point
- 22 °C · 22°C
- Boiling point
- 77 °C/7 · 77 °C/7 mmHg (lit.)
- Density
- 1.302 g/mL · 1.302 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.513(lit.)
- Flash point
- 185 °F · 185 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to lump to clear liquid
- pka
- 3 · 3+-.0.10(Predicted)
- color
- White or Colorless to Yellow
- Specific Gravity
- 1.302 · 1.302
- Water Solubility
- SLIGHTLY SOLUBLE
- BRN
- 971235 · 971235
- InChI
- InChI=1S/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
- InChIKey
- AXNUZKSSQHTNPZ-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(F)C(F)=C1
- CAS DataBase Reference
- 3863 · 3863-11-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 MC3Z4TRF · N4MC3Z4TRF
- NIST Chemistry Reference
- 3 · 3,4-Difluoroaniline(3863-11-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-36/37/39
- RIDADR
- 2941 · UN 2941 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 9871900 · CX9871900
- F
- 8 · 8-10-23
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29214200 · 29214200
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 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
Danger
H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (98%)
Safety data
- F
- 8-10-23
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- CX9871900
- ridadr
- UN 2941 6.1/PG 3
- hs_code
- 29214200
- risk_code
- 22-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- 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 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3,4-Difluoroaniline was used in the synthesis of (3,4-disfluoro)phenylquione.
General Description3,4-Difluoroaniline (3,4-DFA) was degraded, under aerobic conditions, by Pseudomonas fluorescens.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
209 records
Compound notes
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