Benzenamine, 3,5-bis(trifluoromethyl)- (HCID 9480)

Names & identifiers

Preferred name: Benzenamine, 3,5-bis(trifluoromethyl)-
IUPAC: 3,5-bis(trifluoromethyl)aniline
English name: 3,5-Bis(trifluoromethyl)aniline
Molecular formula: C8H5F6N
Molecular weight: 229.12

Names & synonyms

3,5-BIS(TRIFLUOROMETHYL)ANILINE328-74-5Benzenamine, 3,5-bis(trifluoromethyl)-3,5-Bis(trifluoromethyl)benzenamine3,5-Bis-trifluoromethyl-phenylamineBRN 0654318AI3-17666EINECS 206-335-0DTXSID10598143,5-Xylidine, alpha,alpha,alpha,alpha,alpha,alpha-hexafluro-3-12-00-02498 (Beilstein Handbook Reference)RefChem:117213

Show more names

MBT-NH23,5-Bis(TrifluoroAKOS BBS-00003710TIMTEC-BB SBB0006903,5-Di(trifluorometh3,5-difluoromethylaniline3,5-Bis(trifluormethyl)aniline3,5-BIS(TRIFLUOROMETHYL)AMILINE3,5-bis(trifluoromethyl)-anilin

DTXCID2038576CDIDGWDGQGVCIB-UHFFFAOYSA-N3,5-Di(trifluoromethyl)anilineMFCD00000394Aniline, 3,5-bis(trifluoromethyl)-alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3,5-xylidineNSC 3411NSC3411

Database identifiers

CAS: 328-74-5
PubChem CID: 9480
DTXSID: DTXSID1059814
UNII: LLV6H6898J
EC Number: 206-335-0
Nikkaji: J5.676F

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 198

Experimental & physicochemical properties

LogP3.57

Physicochemical properties

Melting point: 168.2 · 168.2-169.2 °C
Boiling point: 85 °C15 · 85 °C15 mm Hg(lit.)
Density: 1.467 g/mL · 1.467 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.434(lit.)
Flash point: 182 °F · 182 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Liquid
pka: 2.15 · 2.15±0.10(Predicted)
Specific Gravity: 1.473 · 1.473
color: Clear light yellow to yellow-brown
Water Solubility: Not miscible in water.
BRN: 654318 · 654318
InChI: 1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
InChIKey: CDIDGWDGQGVCIB-UHFFFAOYSA-N
SMILES: Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
CAS DataBase Reference: 328 · 328-74-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 6 H6898J · LLV6H6898J
NIST Chemistry Reference: 3 · Benzenamine, 3,5-bis(trifluoromethyl)-(328-74-5)
EPA Substance Registry System: 3 · Benzenamine, 3,5-bis(trifluoromethyl)- (328-74-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,Xn
Risk Statements: 33 · 33-36/37/38-20/21/22
Safety Statements: 26 · 26-36/37/39-36
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
RTECS: 9800000 · ZE9800000
Hazard Note: Irritant
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29214910 · 29214910
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (15.1%): Harmful if swallowed [Warning Acute toxicity, oral]

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 53 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (15.1%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: ZE9800000
ridadr: 2810
hs_code: 29214910
risk_code: 33-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenamine, 3,5-bis(trifluoromethyl)-: ACTIVE

Applications

Uses3,5-Bis(trifluoromethyl)aniline was found to be a highly efficient monodentate transient directing group (MonoTDG) for the palladium-catalyzed direct dehydrogenative cross-coupling of benzaldehydes with arenes.