1-Methyl-1H-pyrazole-4-carbaldehyde

HCID 573117

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Basic information

CAS: 25016-11-9
Standard SMILES: Cn1cc(C=O)cn1
InChIKey: MYFZXSOYJVWTBL-UHFFFAOYSA-N
Molecular formula: C5H6N2O
Average molar mass: 110.11 g/mol
Monoisotopic mass: 110.04801281

Names & identifiers

Preferred name: 1-Methyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1-methylpyrazole-4-carbaldehyde
English name: 1-Methyl-1H-pyrazole-4-carbaldehyde
Molecular formula: C5H6N2O
Molecular weight: 110.11

Names & synonyms

1-Methyl-1H-pyrazole-4-carbaldehyde25016-11-91-Methyl-1H-pyrazole-4-carboxaldehydeDTXSID00341445RefChem:433890DTXCID20292526627-692-21-methylpyrazole-4-carbaldehyde1H-pyrazole-4-carboxaldehyde, 1-methyl-MFCD004604654-formyl-1-methylpyrazole1-methylpyrazole-4-aldehyde

Show more names

AKOS B000400AKOS PAO-0259CHEMBRDG-BB 4301129IFLAB-BB F2124-0695TIMTEC-BB SBB000002ART-CHEM-BB B000400ASINEX-REAG BAS 00468061

1-methylpyrazole-4-carboxaldehydeSTK256623Pyrazole-4-carboxaldehyde, 1-methyl-AKOS000206804PB23185SY017600M23721-methylpyr

Database identifiers

CAS: 25016-11-9
PubChem CID: 573117
DTXSID: DTXSID00341445
EC Number: 627-692-2
Nikkaji: J2.149.191H

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 94.4

Physicochemical properties

Melting point: 29 · 29-34 °C
Boiling point: 60 · 60-62°C/0.08mm
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 0.17 · 0.17±0.10(Predicted)
form: powder to lump to clear liquid
color: White or Colorless to Yellow to Orange
Sensitive: Air Sensitive
InChI: InChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3
InChIKey: MYFZXSOYJVWTBL-UHFFFAOYSA-N
SMILES: N1(C)C=C(C=O)C=N1
CAS DataBase Reference: 25016 · 25016-11-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H317-H318-H335
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338+P310
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41-43
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29331990 · 29331990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.