CAS 53360-85-3 2-Amino-1-(4-methylphenyl)ethan-1-ol (HCID 3519929)

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Basic information

CAS: 53360-85-3
Standard SMILES: Cc1ccc(C(O)CN)cc1
InChIKey: JHBXVBYRGVHEAH-UHFFFAOYSA-N
Molecular formula: C9H13NO
Average molar mass: 151.21 g/mol
Monoisotopic mass: 151.09971404

Names & identifiers

Preferred name: 2-Amino-1-(4-methylphenyl)ethan-1-ol
IUPAC: 2-amino-1-(4-methylphenyl)ethanol
English name: 2-amino-1-(4-methylphenyl)ethanol
Molecular formula: C9H13NO
Molecular weight: 151.21

Names & synonyms

2-amino-1-(4-methylphenyl)ethan-1-olRefChem:463189825-014-12-amino-1-(4-methylphenyl)ethanol53360-85-32-Amino-1-(p-tolyl)ethanolMFCD03840176alpha-(Aminomethyl)-4-methyl-benzenemethanol; 2-Amino-1-(4-methylphenyl)ethanol; alpha-(Aminomethyl)-4-methylbenzyl Alcohol; alpha-(Aminomethyl)-p-methylbenzyl AlcoholBenzenemethanol, a-(aminomethyl)-4-methyl-F2189-0836SCHEMBL531326(S)-2-amino-1-p-tolylethanol

Show more names

AKOS BBV-002874Octopamine Impurity 62-AMINO-1-P-TOLYL-ETHANOL2-Amino-1-(p-tolyl)ethan-1-ol2-AMino-1-(4-Methylphenyl)ethanol HClα-(AMinoMethyl)-p-Methylbenzyl Alcoholα-(AMinoMethyl)-4-Methylbenzyl Alcoholα-(AMinoMethyl)-4-Methyl-benzeneMethanolBENZENEMETHANOL, α-(AMINOMETHYL)-4-METHYL-

DTXSID40393261DTXSID90903137JHBXVBYRGVHEAH-UHFFFAOYSA-NSBB079744AKOS000123489AKOS016051327AS-87350SY174293

Database identifiers

CAS: 53360-85-3
PubChem CID: 3519929
DTXSID: DTXSID40393261
EC Number: 825-014-1
Nikkaji: J532.133F

Properties

Computed structural properties

XLogP: 0.5
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: 108

Physicochemical properties

Melting point: 68 · 68-69 °C(Solv: hexane (110-54-3))
Boiling point: 300.9 · 300.9±27.0 °C(Predicted)
Density: 1.076 · 1.076±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 12.17 · 12.17±0.35(Predicted)
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xn
Risk Statements: 22 · 22
HS Code: 2922190090 · 2922190090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2922190090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Hazard statements: H319-H315-H302-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P