CAS 176661-75-9 2-(1-Methyl-1H-pyrazol-4-yl)ethanol (HCID 17028076)

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Basic information

CAS: 176661-75-9
Standard SMILES: Cn1cc(CCO)cn1
InChIKey: ZQEOCSYOGWFPTB-UHFFFAOYSA-N
Molecular formula: C6H10N2O
Average molar mass: 126.16 g/mol
Monoisotopic mass: 126.07931294

Names & identifiers

Preferred name: 2-(1-Methyl-1H-pyrazol-4-yl)ethanol
IUPAC: 2-(1-methylpyrazol-4-yl)ethanol
English name: 2-(1-Methyl-1H-pyrazol-4-yl)-ethanol
Molecular formula: C6H10N2O
Molecular weight: 126.16

Names & synonyms

2-(1-methyl-1H-pyrazol-4-yl)ethanolRefChem:451072816-156-5176661-75-92-(1-Methyl-1H-Pyrazol-4-Yl)Ethan-1-Ol2-(1-methylpyrazol-4-yl)ethanol1H-Pyrazole-4-ethanol, 1-methyl-MFCD098641932-(1-METHYL-1H-PYRAZOL-4-YL)-ETHANOL2-(1-methylpyrazol-4-yl)ethan-1-ol1-Methyl-1H-pyrazole-4-ethanol2-(1-methyl-4-pyrazolyl)ethanol

Show more names

2-(1-methyl-1H-pyrazol-4-yl)ethanol(SALTDATA: FREE)

SCHEMBL3513227RARECHEM AL MZ 0733DTXSID30588689ZQEOCSYOGWFPTB-UHFFFAOYSA-NART-CHEM-BB B038461ALBB-014918SBB026809AKOS000275085

Database identifiers

CAS: 176661-75-9
PubChem CID: 17028076
DTXSID: DTXSID30588689
EC Number: 816-156-5

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 38.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 87.1

Physicochemical properties

Boiling point: 247.4 · 247.4±15.0 °C(Predicted)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.76 · 14.76±0.10(Predicted)
InChI: InChI=1S/C6H10N2O/c1-8-5-6(2-3-9)4-7-8/h4-5,9H,2-3H2,1H3
InChIKey: ZQEOCSYOGWFPTB-UHFFFAOYSA-N
SMILES: N1(C)C=C(CCO)C=N1
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 280 · P280-P305+P351+P338-P310
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.