2,6-Dichloro-4-(trifluoromethoxy)aniline

HCID 688247

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Basic information

CAS: 99479-66-0
Standard SMILES: Nc1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIKey: FKISQWQHZULEEG-UHFFFAOYSA-N
Molecular formula: C7H4Cl2F3NO
Average molar mass: 246.01 g/mol
Monoisotopic mass: 244.9622036

Names & identifiers

Preferred name: 2,6-Dichloro-4-(trifluoromethoxy)aniline
IUPAC: 2,6-dichloro-4-(trifluoromethoxy)aniline
English name: 2,6-Dichloro-4-(trifluoromethoxy)aniline
Molecular formula: C7H4Cl2F3NO
Molecular weight: 246.01

Names & synonyms

2,6-Dichloro-4-(trifluoromethoxy)aniline99479-66-0DTXSID10350846RefChem:445397DTXCID50301913624-674-62,6-Dichloro-4-trifluoromethoxyanilineMFCD001901282,6-dichloro-4-(trifluoromethoxy)phenylamineBenzenamine, 2,6-dichloro-4-(trifluoromethoxy)-SCHEMBL342267SBB003181

Show more names

TIMTEC-BB SBB0031813,5-Dichloro-4-Aminotrifluoromethoxy2,6-Dichloro-4-(trifuoromethoxy)aniline2,6-Dichloro-4-(trifluoromethoxy)aniline>2,6-DICHLORO-4-TRIFLUOROMETHOXY-PHENYLAMINE2,6-dichloro-4-(trifluoroMethoxy)benzenaMine2,6-Dichloro-4-(trifluoromethoxy)aniline 98%2,6-Dichloro-4-(trifluoromethoxy)aniline, 98+%

AKOS015850210PS-7528SY0494002,6-dichloro-4-trifluoromethoxy-phenylamineDB-0308033,5-dichloro-4-amino trifluoromethoxybenzene3,5-dichloro-4-aminotrifluoromethoxy benzeneCS-0081165

Database identifiers

CAS: 99479-66-0
PubChem CID: 688247
DTXSID: DTXSID10350846
EC Number: 624-674-6
Nikkaji: J3.151.906C

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 30 · 30-32 °C (lit.)
Boiling point: 60 · 60-62°C
Density: 1.576 · 1.576±0.06 g/cm3(Predicted)
refractive index: 1.4981 · 1.4981
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: Powder, Low Melting Solid or Crystalline Needles
pka: -0.15 · -0.15±0.10(Predicted)
color: Colorless to white to pale brown
InChI: 1S/C7H4Cl2F3NO/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
InChIKey: FKISQWQHZULEEG-UHFFFAOYSA-N
SMILES: Nc1c(Cl)cc(OC(F)(F)F)cc1Cl
CAS DataBase Reference: 99479 · 99479-66-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,T
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: TOXIC
HS Code: 2922290090 · 2922290090
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2922290090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T
safety_code: 26-36
hazard_class: TOXIC
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338