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

HCID 412434

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Basic information

CAS: 41870-82-0
Standard SMILES: NCC(O)c1ccc(Cl)cc1
InChIKey: QPHAZZJNYDEVHL-UHFFFAOYSA-N
Molecular formula: C8H10ClNO
Average molar mass: 171.62 g/mol

Names & identifiers

Preferred name: 2-Amino-1-(4-chlorophenyl)ethan-1-ol
IUPAC: 2-amino-1-(4-chlorophenyl)ethanol
English name: 2-Amino-1-(4-chlorophenyl)ethan-1-ol
Molecular formula: C8H10ClNO
Molecular weight: 171.6241

Names & synonyms

2-amino-1-(4-chlorophenyl)ethan-1-olRefChem:463158838-203-941870-82-02-amino-1-(4-chlorophenyl)ethanol2-Amino-1-(4-chlorophenyl)-1-ethanolMFCD06797373(+)-a-(Aminomethyl)-p-chlorobenzyl alcoholp-Chlorphenylathanolamin2-?Amino-?1-?(4-?chlorophenyl)?-?1-?ethanolSCHEMBL296405QPHAZZJNYDEVHL-UHFFFAOYSA-N

Show more names

AKOS BBV-002955di-m-tolylmethanamine4-Chloro-beta-hydroxyphenethylamine 95%BENZENEMETHANOL, α-(AMINOMETHYL)-4-CHLORO-alpha-(Aminomethyl)-4-chlorobenzylalcohol95%alpha-(Aminomethyl)-4-chlorobenzyl alcohol 95%2-Amino-1-(4-chlorophenyl)ethan-1-ol, 4-Chloro-beta-hydroxyphenethylamine

p-CHLOROPHENYLALANINE_met006SBB079745AKOS000123538AKOS0160512632-hydroxy-2-(4-chlorophenyl) ethanamineSY036200alpha-(Aminomethyl)-4-chlorobenzyl alcoholalpha-(aminomethyl)-p-chlorobenzyl alcohol

Database identifiers

CAS: 41870-82-0
PubChem CID: 412434
EC Number: 838-203-9
Nikkaji: J532.119K

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 113

Experimental & physicochemical properties

Collision Cross Section132.68 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 93 · 93-96
Boiling point: 319.8 · 319.8±27.0 °C(Predicted)
Density: 1.26 · 1.260±0.06 g/cm3(Predicted)
form: powder
pka: 11.83 · 11.83±0.35(Predicted)
color: white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
HazardClass: IRRITANT
HS Code: 2922190090 · 2922190090

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)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2922190090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P280

Chemistry & industry

Applications · 1 item

Uses2-Amino-1-(4-chlorophenyl)ethanol is a useful synthetic intermediate in the synthesis of capsaicin analogs which exhibit potential analgesic activity. 2-Amino-1-(4-chlorophenyl)ethanol is also used as a reagent in the synthesis of imidazolyl arylamides as inhibitors of CYP24A1.