2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

HCID 577801

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Basic information

CAS: 722-92-9
Standard SMILES: Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TZEJXCIGVMTMDY-UHFFFAOYSA-N
Molecular formula: C9H7F6NO
Average molar mass: 259.15 g/mol
Monoisotopic mass: 259.04318316

Names & identifiers

Preferred name: 2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
IUPAC: 2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
English name: 4-(Hexafluoro-2-hydroxyisopropyl)aniline
Molecular formula: C9H7F6NO
Molecular weight: 259.15

Names & synonyms

722-92-92-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-olDTXSID50992926RefChem:456688DTXCID401419989670-530-04-(Hexafluoro-2-hydroxyisopropyl)aniline2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoro-2-propanolMFCD000392582-(4-Aminophenyl)hexafluoro-2-propanolC9H7F6NO4-Amino-alpha,alpha-bis(trifluoromethyl)benzyl Alcohol

Show more names

4-(HexafLJACS-722-92-92-(4-Amino-Phenyluoro-2-hydroxyisopropyL2-(4-Aminophenyl) hexafluoropropan-ol4-(Hexafluoro-2-hydroxyisopropyl)aniline97%4-(Hexafluoro-2-hydroxyisopropyl)aniline 97%4-Amino---Bis(Trifluoromethyl)Benzyl Alcohol

2-(4-Aminophenyl)-111333-hexafluoropropan-2-olbenzenemethanol, 4-amino-alpha,alpha-bis(trifluoromethyl)-MLS000564290Enamine_005408Benzenemethanol,4-amino-a,a-bis(trifluoromethyl)-SCHEMBL289673CHEMBL14991712-(4-aminophenyl)-1,1,1,3,3,3-hexafluoro-propan-2-ol

Database identifiers

CAS: 722-92-9
PubChem CID: 577801
DTXSID: DTXSID50992926
ChEMBL: CHEMBL1499171
EC Number: 670-530-0
Nikkaji: J640.041H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 252

Physicochemical properties

Melting point: 147 · 147-152 °C
Boiling point: 292.9 · 292.9±40.0 °C(Predicted)
Density: 1.505 · 1.505±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 9.86 · 9.86±0.15(Predicted)
form: Crystalline Powder
color: Light brown
BRN: 1473737 · 1473737
InChI: InChI=1S/C9H7F6NO/c10-8(11,12)7(17,9(13,14)15)5-1-3-6(16)4-2-5/h1-4,17H,16H2
InChIKey: TZEJXCIGVMTMDY-UHFFFAOYSA-N
SMILES: C(O)(C(F)(F)F)(C(F)(F)F)C1C=CC(N)=CC=1
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
RIDADR: 2811 · 2811
Hazard Note: Irritant/Keep Cold under Argon
HazardClass: IRRITANT
PackingGroup: Ⅲ
HS Code: 29221990 · 29221990
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

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: 2811
hs_code: 29221990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xi
hazard_note: Irritant/Keep Cold under Argon
safety_code: 37/39-26
hazard_class: 6.1
packing_group: Ⅲ
Hazard statements: H301-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280a-P301+P310a-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-(4-aminobenzene)-1,1,1,3,3,3-hexafluoro-2-propanol can be used to prepare bisphenol AF. Bisphenol AF (hexafluorobisphenol A: 2,2-bis-(4-hydroxyphenyl)hexafluoropropane) is mainly used as a vulcanization accelerator for fluororubber.