CAS 393-36-2 4-Bromo-3-(trifluoromethyl)aniline (HCID 67852)

Names & identifiers

Preferred name: 4-Bromo-3-(trifluoromethyl)aniline
IUPAC: 4-bromo-3-(trifluoromethyl)aniline
English name: 4-Bromo-3-(trifluoromethyl)aniline
Molecular formula: C7H5BrF3N
Molecular weight: 240.02

Names & synonyms

4-Bromo-3-(trifluoromethyl)aniline393-36-24-Bromo-alpha,alpha,alpha-trifluoro-m-toluidineNSC-88332Z3SMJ2YC3EDTXSID50192540RefChem:1070400DTXCID90115031206-885-15-Amino-2-bromobenzotrifluoride4-bromo-3-trifluoromethylaniline4-Bromo-3-trifluoromethyl-phenylamine

Show more names

BUTTPARK 37\11-685-AMINO-2-BROMOBE5-Amino-2-bromobenzotrifluoAmino-2-bromobenzotrifluoride3-Trifluoromethyl-4-bromoanili2-BROMO-5-AMINOBENZOTRIFLUORIDE

MFCD000078273-trifluoromethyl-4-bromoanilineBenzenamine, 4-bromo-3-(trifluoromethyl)-4-Amino-1-bromo-2-(trifluoromethyl)benzene4-bromo-3-(trifluoromethyl)benzenamine4-bromo-3-(trifluoromethyl)phenylamineEN300-20854NSC88332

Database identifiers

CAS: 393-36-2
PubChem CID: 67852
DTXSID: DTXSID50192540
UNII: Z3SMJ2YC3E
EC Number: 206-885-1
Nikkaji: J213.626K

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 47 · 47-49 °C(lit.)
Boiling point: 81 · 81-84 °C0.5 mm Hg(lit.)
Density: 1.6925 · 1.6925 (rough estimate)
refractive index: 1.532 · 1.5320 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: Solid:crystalline
pka: 2.67 · 2.67±0.10(Predicted)
color: White to Orange to Green
PH: 6.86 at · 6.86 at 25℃ and 10g/L
BRN: 641589 · 641589
InChI: 1S/C7H5BrF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
InChIKey: YGNISOAUPSJDJE-UHFFFAOYSA-N
SMILES: Nc1ccc(Br)c(c1)C(F)(F)F
LogP: 2.7 at · 2.7 at 30℃
CAS DataBase Reference: 393 · 393-36-2(CAS DataBase Reference)
NIST Chemistry Reference: 5 · 5-Amino-2-bromobenzotrifluoride(393-36-2)
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
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
HS Code: 29214300 · 29214300
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralAquatic · Acute Tox. 3 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1BSTOT RE 2 Oral
REACH Registrations: Active

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 29214300
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H302+H312+H332-H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1BSTOT RE 2 Oral
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Bromo-3-(trifluoromethyl)aniline has been used in the preparation of:2,5-dibromo-(trifluoromethyl)benzene and 2-bromo-5-iodo-(trifluoromethyl)benzeneAUY954, an aminocarboxylate analog of FTY720, a low nanomolar, monoselective agonist of the sphingosine-1-phosphate receptor

Upstream & downstream products

Upstream raw materials

2-Bromo-5-nitrobenzotrifluoride Methanol Piperazine Hydrogen 4-Bromo-3-(trifluoromethyl)acetanilide 2-Bromobenzotrifluoride 3-(Trifluoromethyl)acetanilide 3-Aminobenzotrifluoride 2-Aminobenzotrifluoride

Downstream products

2-Bromo-5-(trifluoromethyl)aniline 2-bromo-3-(trifluoromethyl)aniline 4-Bromo-3-trifluoromethyl-benzaldehyde 3-Trifluoromethyl-4-bromobenzonitrile 4-Bromo-2-iodo-5-(trifluoromethyl)aniline Benzoic acid, 4-(methoxymethoxy)-, ethyl ester

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

51 records

New reaction record

HRID 8897As reactantuspto-grants-2006_08

HRID 74463As reactantuspto-grants-2014_09

HRID 78324As reactantuspto-grants-2014_09

HRID 151490As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 154791As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 189576As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 305815As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 491086As reactantuspto-grants-2009_05

Compound notes

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Basic information