alpha-(Trifluoromethyl)benzenemethanamine

HCID 89166

Notes Reactions

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Basic information

CAS: 22038-85-3
Standard SMILES: NC(c1ccccc1)C(F)(F)F
InChIKey: DZCAUMADOBDJJH-UHFFFAOYSA-N
Molecular formula: C8H8F3N
Average molar mass: 175.15 g/mol
Monoisotopic mass: 175.06088392

Names & identifiers

Preferred name: alpha-(Trifluoromethyl)benzenemethanamine
IUPAC: 2,2,2-trifluoro-1-phenylethanamine
English name: 2,2,2-Trifluoro-1-phenyl-ethylamine
Molecular formula: C8H8F3N
Molecular weight: 175.15

Names & synonyms

51586-24-4alpha-(Trifluoromethyl)benzylaminealpha-(Trifluoromethyl)benzenemethanamineRefChem:1076434257-299-82,2,2-Trifluoro-1-phenylethylamine2,2,2-Trifluoro-1-phenylethanamine2,2,2-Trifluoro-1-phenyl-ethylamine2,2,2-trifluoro-1-phenylethan-1-amineMFCD01166245EINECS 257-299-8Benzenemethanamine, .alpha.-(trifluoromethyl)-

Show more names

α-(trifluoromethyl)benzylamineα-(Trifluoromethyl)benzenemethanamineα-(Trifluoromethyl)benzenemethanamineBenzenemethanamine, α-(trifluoromethyl)-

(1S)-2,2,2-trifluoro-1-phenylethanamine(1S)-2,2,2-Trifluoro-1-phenyl-ethanamineBenzenemethanamine, a-(trifluoromethyl)-a-trifluoromethylbenzylamineSCHEMBL40002SCHEMBL185001alpha-phenyl trifluoroethylamineSCHEMBL2964209

Database identifiers

CAS: 22038-85-3、51586-24-4
PubChem CID: 89166
DTXSID: DTXSID90944641
EC Number: 257-299-8
Nikkaji: J294.853B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 110 · 110-111 °C(Press: 40 Torr)
Density: 1.224 · 1.224±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 6.15 · 6.15±0.10(Predicted)
form: solid
Appearance: Colorless to light yellow Liquid
InChI: 1S/C8H8F3N/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2
InChIKey: DZCAUMADOBDJJH-UHFFFAOYSA-N
SMILES: NC(C(F)(F)F)C1=CC=CC=C1
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
RIDADR: 2735 · UN2735
WGK Germany: 3 · WGK 3
HazardClass: 8 · 8
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

wgk: WGK 3
ridadr: UN2735
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
hazard_class: 8
Storage Class: 11 - Combustible Solids
Hazard statements: H319
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P305+P351+P338