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2,5-Bis(trifluoromethyl)aniline

HCID 719818
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Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
328-93-8
Standard SMILES
Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey
XWMVIJUAZAEWIE-UHFFFAOYSA-N
Molecular formula
C8H5F6N
Average molar mass
229.12 g/mol
Monoisotopic mass
229.03261814

Names & identifiers

Preferred name
2,5-Bis(trifluoromethyl)aniline
IUPAC
2,5-bis(trifluoromethyl)aniline
English name
2,5-Bis(trifluoromethyl)aniline
Molecular formula
C8H5F6N
Molecular weight
229.12

Names & synonyms

2,5-Bis(trifluoromethyl)aniline328-93-8DTXSID00352132RefChem:82719DTXCID90303198629-040-2UIWVOUBVGBJRNP-UHFFFAOYSA-N2,5-di(trifluoromethyl)aniline2,5-bis-(Trifluoromethyl)anilineMFCD000749402,5-bis-trifluoromethylaniline2,5-Bis(trifluoromethyl)-aniline
Show more names
2,5-DI2,5-Bis(trifLTIMTEC-BB SBB0006912,5-Bis(trifluorometDutasteride Impurity 34Duetasteride impurity 132,5-BIS(TRIFLUOROMETHYL)AMILINE2,5-DIS(TRIFLUOROMETHYL)ANILINE
2,5-BIS(TRIFLUOROMETHYL)BENZENAMINE2,5-bis-trifluoromethyl-anilinealpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-2,5-xylidine2,5-bis(trifluoromethyl)phenylamine2,5-Bis (trifluoro methyl) anilineEN300-02439Z56896763alpha,alpha,alpha,alphaatrade mark,alphaatrade mark,alphaatrade mark-hexafluoro-2,5-Xylidine; 2,5-Bis(trifluoromethyl)aniline; 2,5-Bis(trifluoromethyl)benzenamine; 2,5-Di(trifluoromethyl)aniline; alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-2,5-Xylidine

Database identifiers

CAS
328-93-8
PubChem CID
719818
DTXSID
DTXSID00352132
EC Number
629-040-2
Nikkaji
J1.908.597J

Properties

Computed structural properties

XLogP
3
Topological polar surface area
26 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
7
Rotatable bonds
0
Heavy atoms
15
Formal charge
0
Complexity
220

Physicochemical properties

Boiling point
70 · 70-71 °C15 mm Hg(lit.)
Density
1.467 g/mL · 1.467 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.432(lit.)
Flash point
160 °F · 160 °F
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
solubility
Chloroform (Slightly), Ethyl Acetate (Slightly)
form
Oil
pka
0.24 · 0.24±0.10(Predicted)
Specific Gravity
1.467 · 1.467
color
Clear Colourless
BRN
2653046 · 2653046
InChI
InChI=1S/C8H5F6N/c9-7(10,11)4-1-2-5(6(15)3-4)8(12,13)14/h1-3H,15H2
InChIKey
XWMVIJUAZAEWIE-UHFFFAOYSA-N
SMILES
C1(N)=CC(C(F)(F)F)=CC=C1C(F)(F)F
CAS DataBase Reference
328 · 328-93-8(CAS DataBase Reference)
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,T,Xi
Risk Statements
20 · 20/21/22-36/37/38
Safety Statements
26 · 26-36/37/39-45-36
RIDADR
2810 · 2810
WGK Germany
3 · 3
Hazard Note
Toxic/Irritant
HazardClass
6.1 · 6.1
PackingGroup
III
HS Code
29214990 · 29214990
Storage Class
10 · 10 - Combustible liquids
Hazard Classifications
4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 5 items

Warning

H302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (89.3%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (91.1%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (91.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (89.3%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (78.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H373 (10.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, 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 56 reports by companies from 13 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 (91.1%);Acute Tox. 4 (89.3%);Skin Irrit. 2 (91.1%);Eye Irrit. 2 (91.1%);Acute Tox. 4 (89.3%);STOT SE 3 (78.6%);STOT RE 2 (10.7%)

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
ridadr
2810
hs_code
29214990
risk_code
20/21/22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn,T,Xi
hazard_note
Toxic/Irritant
safety_code
26-36/37/39-45-36
hazard_class
6.1
Storage Class
10 - Combustible liquids
packing_group
III
target organs
Respiratory system
Hazard statements
H302+H312+H332-H315-H319-H335
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute 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

Applications

Uses2,5-Bis(trifluoromethyl)aniline is a haloalkul substituted aniline used in the preparation of anti-benign prostatic hyperplasia drug, Dutasteride (D735000).

Uses2,5-Bis(trifluoromethyl)aniline may be used in chemical synthesis.

Upstream & downstream products

Upstream raw materials

2-Pyridinecarboxamide, N-[3-(trifluoromethyl)phenyl]-1,4-Bis(trifluoromethyl)-benzene1,4-Bis(trichloromethyl)-2-chlorobenzene2,5-Bis(trifluoromethyl)nitrobenzeneNickel2,5-Bis(trifluoromethyl)chlorobenzeneIsopropyl alcoholHydrogen

Downstream products

4-Trifluoromethylsalicylic acid

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎(中国)化学有限公司400-6106006 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
武汉爱瑞克科技有限公司027- 51832457 94518350
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
北京泰亚杰科技有限公司021-33690831-8001 13552411790;18616022633 · [email protected]
天津津御达化工科技有限公司022-58013646 13011382049 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
南京诺利斯医药科技有限公司13901585132 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
越林试剂021-62960152 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
天津安浩生物科技有限公司[email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
无锡艾发化工科技有限公司0086-510-83488850
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
凯试(上海)科技有限公司021-50135380 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]

Related reactions

31 records
New reaction record
HRID 190279 reaction equation
HRID 190279As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 226541 reaction equation
HRID 226541As reactantuspto-grants-2009_07
HRID 226542 reaction equation
HRID 226542As reactantuspto-grants-2009_07
HRID 226546 reaction equation
HRID 226546As reactantuspto-grants-2009_07
HRID 421089 reaction equation
HRID 421089As reactantuspto-grants-2012_01
HRID 421090 reaction equation
HRID 421090As reactantuspto-grants-2012_01
HRID 585334 reaction equation
HRID 585334As productuspto-grants-2005_08
HRID 683245 reaction equation
HRID 683245As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
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Compound notes

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On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes