Basic information
- CAS
445-02-3- Standard SMILES
Nc1ccc(Br)cc1C(F)(F)F- InChIKey
PHXGKHTWEOPCEW-UHFFFAOYSA-N- Molecular formula
- C7H5BrF3N
- Average molar mass
- 240.02 g/mol
- Monoisotopic mass
- 238.95575
Names & identifiers
- Preferred name
- 4-Bromo-2-(trifluoromethyl)aniline
- IUPAC
- 4-bromo-2-(trifluoromethyl)aniline
- English name
- 2-Amino-5-bromobenzotrifluoride
- Molecular formula
- C7H5BrF3N
- Molecular weight
- 240.02
Names & synonyms
4-Bromo-2-(trifluoromethyl)anilineBenzenamine, 4-bromo-2-(trifluoromethyl)-4-Bromo-alpha,alpha,alpha-trifluoro-o-toluidineLY2Y65FS45EINECS 207-150-8NSC-88311DTXSID10599994-Bromo-.alpha.,.alpha.,.alpha.-trifluoro-o-toluidineRefChem:98054DTXCID0040335PHXGKHTWEOPCEW-UHFFFAOYSA-N445-02-3
Show more names
2-Amino-5-bromobenzo4-bromo-2-trifluoroaniline2-amino-5-bromotrifluorotoluene2-Amino-5-bromotrifluorobenzene4-bromo-2-(Trilfuoromethyl)aniline2-Amino-5-bromobenzotrifluoride98%2-(Trifluoromethyl)-4-bromoaniline2-Amino-5-bromobenzotrifluoride 98%
2-Amino-5-bromobenzotrifluorideMFCD000643934-Bromo-2-trifluoromethylaniline4-Bromo-2-trifluoromethyl-phenylamine2-amino-5-bromo(trifluoromethyl)benzeneNSC 883112-trifluoromethyl-4-bromoaniline4-bromo-2-trifluoromethylphenylamine
Database identifiers
- CAS
445-02-3- PubChem CID
- 67960
- DTXSID
DTXSID1059999- UNII
- LY2Y65FS45
- EC Number
- 207-150-8
- Nikkaji
- J196.135G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Melting point
- 84 · 84~86℃/5mm
- Boiling point
- 84 · 84-86 °C5 mm Hg(lit.)
- Density
- 1.71 g/mL · 1.71 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.532(lit.)
- Flash point
- 225 °F · 225 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- clear liquid
- pka
- 0.76 · 0.76±0.10(Predicted)
- Specific Gravity
- 1.71 · 1.71
- color
- Light yellow to Yellow to Orange
- BRN
- 2211504 · 2211504
- InChI
- 1S/C7H5BrF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
- InChIKey
- PHXGKHTWEOPCEW-UHFFFAOYSA-N
- SMILES
- Nc1ccc(Br)cc1C(F)(F)F
- CAS DataBase Reference
- 445 · 445-02-3(CAS DataBase Reference)
- FDA UNII
- 2 Y65FS45 · LY2Y65FS45
- NIST Chemistry Reference
- 4 · Benzenamine, 4-bromo-2-(trifluoromethyl)-(445-02-3)
- EPA Substance Registry System
- 4 · 4-Bromo-2-(trifluoromethyl)aniline (445-02-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi,C
- Risk Statements
- 20 · 20/21/22-36/37/38-34
- Safety Statements
- 26 · 26-36-36/37/39-45-27
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- HS Code
- 29214300 · 29214300
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (89.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 48 reports by companies from 7 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
Hazard Classes and CategoriesAcute Tox. 4 (97.9%)；Acute Tox. 4 (89.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.9%)；STOT SE 3 (87.5%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29214300
- risk_code
- 20/21/22-36/37/38-34
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi,C
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39-45-27
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 4-bromo-2-(trifluoromethyl)-: INACTIVE
Applications
Uses4-Bromo-2-(trifluoromethyl)aniline has been used in the preparation of 2,5-dibromo-(trifluoromethyl)benzene and 5-bromo-2-iodo-(trifluoromethyl)benzene.
Uses2-Amino-5-bromobenzotrifluoride is a reagent used for the synthesis of α-aminophosphonate which exhibits moderate antitumor activity.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
57 records
Compound notes
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