CAS 214759-43-0 2-(4-Aminomethyl-3-fluoro-phenyl)-propan-2-ol (HCID 22481648)

Substructure search Find similar structures

Basic information

CAS: 214759-43-0
Standard SMILES: CC(C)(O)c1ccc(CN)c(F)c1
InChIKey: DIUSXKRZHFVVSZ-UHFFFAOYSA-N
Molecular formula: C10H14FNO
Average molar mass: 183.22 g/mol
Monoisotopic mass: 183.10594229

Names & identifiers

Preferred name: 2-(4-Aminomethyl-3-fluoro-phenyl)-propan-2-ol
IUPAC: 2-[4-(aminomethyl)-3-fluorophenyl]propan-2-ol
English name: Benzenemethanol, 4-(aminomethyl)-3-fluoro-α,α-dimethyl-
Molecular formula: C10H14FNO
Molecular weight: 183.22

Names & synonyms

2-(4-aminomethyl-3-fluoro-phenyl)-propan-2-ol214759-43-0SCHEMBL4831664DIUSXKRZHFVVSZ-UHFFFAOYSA-NDTXSID9012205112-[4-(aminomethyl)-3-fluorophenyl]propan-2-ol4-(Aminomethyl)-3-fluoro-I+/-,I+/--dimethylbenzenemethanolBenzenemethanol, 4-(aminomethyl)-3-fluoro-α,α-dimethyl-

Database identifiers

CAS: 214759-43-0
PubChem CID: 22481648
DTXSID: DTXSID901220511

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 172

Physicochemical properties

Boiling point: 282.4 · 282.4±30.0 °C(Predicted)
Density: 1.135 · 1.135±0.06 g/cm3(Predicted)
pka: 14.15 · 14.15±0.29(Predicted)
form: solid
InChI: 1S/C10H14FNO/c1-10(2,13)8-4-3-7(6-12)9(11)5-8/h3-5,13H,6,12H2,1-2H3
InChIKey: DIUSXKRZHFVVSZ-UHFFFAOYSA-N
UNSPSC Code: 12352101 · 12352101
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 261 · P261-P264-P272-P280-P302+P352-P305+P351+P338
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Sens. 1