2-Amino-1-(4-fluorophenyl)ethan-1-ol

HCID 9827

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Basic information

CAS: 456-05-3
Standard SMILES: NCC(O)c1ccc(F)cc1
InChIKey: LPKXWVNNGWDLMT-UHFFFAOYSA-N
Molecular formula: C8H10FNO
Average molar mass: 155.17 g/mol
Monoisotopic mass: 155.07464216

Names & identifiers

Preferred name: 2-Amino-1-(4-fluorophenyl)ethan-1-ol
IUPAC: 2-amino-1-(4-fluorophenyl)ethanol
English name: α-(Aminomethyl)-4-fluorobenzyl alcohol
Molecular formula: C8H10FNO
Molecular weight: 155.17

Names & synonyms

2-amino-1-(4-fluorophenyl)ethan-1-olRefChem:463170825-674-0456-05-32-amino-1-(4-fluorophenyl)ethanolBenzenemethanol, a-(aminomethyl)-4-fluoro-MFCD08056632alpha-(Aminomethyl)-4-fluorobenzyl alcohol2-Amino-1-(4-fluorophenyl)-1-ethanolalpha-(Aminomethyl)-4-fluorobenzenemethanol4-fluoro-phenylethanolamineBENZENEMETHANOL,|A-(AMINOMETHYL)-4-FLUORO-

Show more names

2-AMino-1-(4-fluorophenyl)ethanol HClα-(Aminomethyl)-4-fluorobenzyl alcoholɑ-(aminomethyl)-4-fluorobenzyl alcoholBENZENEMETHANOL, α-(AMINOMETHYL)-4-FLUORO-2-Amino-1-(4-fluorophenyl)ethan-1-ol, 4-Fluoro-beta-hydroxyphenethylamine

SCHEMBL297244SCHEMBL8336867DTXSID00274502LPKXWVNNGWDLMT-UHFFFAOYSA-Np-FLUOROPHENYLALANINE_met006SBB0870702-amino-1-(4-fluoro-phenyl)-ethanolAKOS000123727

Database identifiers

CAS: 456-05-3
PubChem CID: 9827
DTXSID: DTXSID00274502
EC Number: 825-674-0
Nikkaji: J69.016C

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 113

Experimental & physicochemical properties

Collision Cross Section128.72 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 60 · 60~63℃
Boiling point: 287.4 · 287.4±25.0 °C(Predicted)
Density: 1.208 · 1.208±0.06 g/cm3(Predicted)
storage temp.: Store at Room Tem.
pka: 11.97 · 11.97±0.35(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H314
Precautionary statements: 260 · P260-P271-P280
HS Code: 2906290090 · 2906290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

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