CAS 39021-62-0 1-methyl-1H-imidazole-5-carbaldehyde (HCID 573592)

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Basic information

CAS: 39021-62-0
Standard SMILES: Cn1cncc1C=O
InChIKey: BNYKZFOZWZMEJD-UHFFFAOYSA-N
Molecular formula: C5H6N2O
Average molar mass: 110.11 g/mol
Monoisotopic mass: 110.04801281

Names & identifiers

Preferred name: 1-methyl-1H-imidazole-5-carbaldehyde
IUPAC: 3-methylimidazole-4-carbaldehyde
English name: 1-METHYL-1H-IMIDAZOLE-5-CARBOXALDEHYDE
Molecular formula: C5H6N2O
Molecular weight: 110.11

Names & synonyms

1-Methyl-1H-imidazole-5-carbaldehyde39021-62-0DTXSID30341519RefChem:433836DTXCID00292600626-778-71-Methyl-1H-imidazole-5-carboxaldehyde3-methylimidazole-4-carbaldehyde3-Methyl-3H-imidazole-4-carbaldehydeMFCD000304391-Methyl-5-imidazolecarboxaldehyde1H-IMIDAZOLE-5-CARBOXALDEHYDE, 1-METHYL-

Show more names

1-METHYLIMIDAZOLE-5-CARBOXALDEYDETIMTEC-BB SBB0101225-Formyl-1-methyl-1H-imidazole1-Methyl-5-iMidazolecarbaldehyde1-methylimidazole-5-methylaldehyde1-Methyl-1H-imidazol-5-carbaldehyde

1-Methylimidazole-5-carboxaldehyde1-methyl-imidazole-5-carbaldehydeCS-W0112791-Methyl-1H-imidazole-5-carbaldehyde #Z10657684661-methylimidazole-5-carbaldehyde5-formyl-1-methylimidazoleSCHEMBL52612

Database identifiers

CAS: 39021-62-0
PubChem CID: 573592
DTXSID: DTXSID30341519
ChEMBL: CHEMBL190795
EC Number: 626-778-7
Nikkaji: J618.468E

Properties

Computed structural properties

XLogP: -0.2
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: 52 · 52-57 °C
Boiling point: 120 · 120-130°C 2mm
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 3.87 · 3.87±0.10(Predicted)
form: solid
color: Light yellow
Sensitive: Air Sensitive
InChI: InChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3
InChIKey: BNYKZFOZWZMEJD-UHFFFAOYSA-N
SMILES: C1N(C)C(C=O)=CN=1
CAS DataBase Reference: 39021 · 39021-62-0(CAS DataBase Reference)
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
hs_code: 29332900
risk_code: 22-36/37/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H317-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P280-P301+P312+P330-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1-Methyl-1H-imidazole-5-carbaldehyde used as a photoresponsive polymer and metal-organic backbone material for the preparation of hybrid matrix membranes.