CAS 13750-81-7 1-Methyl-2-imidazolecarboxaldehyde (HCID 139575)

Substructure search Find similar structures

Basic information

CAS: 13750-81-7
Standard SMILES: Cn1ccnc1C=O
InChIKey: UEBFLTZXUXZPJO-UHFFFAOYSA-N
Molecular formula: C5H6N2O
Average molar mass: 110.11 g/mol
Monoisotopic mass: 110.04801281

Names & identifiers

Preferred name: 1-Methyl-2-imidazolecarboxaldehyde
IUPAC: 1-methylimidazole-2-carbaldehyde
English name: 1-Methyl-2-imidazolecarboxaldehyde
Molecular formula: C5H6N2O
Molecular weight: 110.11

Names & synonyms

1-Methyl-2-imidazolecarboxaldehyde1H-Imidazole-2-carboxaldehyde, 1-methyl-Imidazole-2-carboxaldehyde, 1-methyl-DTXSID10160205RefChem:231628DTXCID6082696629-142-7UEBFLTZXUXZPJO-UHFFFAOYSA-N13750-81-71-Methyl-1H-imidazole-2-carbaldehyde1-methylimidazole-2-carbaldehyde1-Methylimidazole-2-carboxaldehyde

Show more names

TIMTEC-BB SBB0043381-Methyl IMidazole-2-Aldehyde1-Methyl-1H-Imidazole-2-Carbal1-Methyl-2-imidazolecarbaldehyde

MFCD013213081-methyl-1H-imidazole-2-carboxaldehyde1-methylimidazol-2-aldehydeSCHEMBL2027982-FORMYL-1-METHYLIMIDAZOLEAC-24711AS-19537F2101-0177

Database identifiers

CAS: 13750-81-7
PubChem CID: 139575
DTXSID: DTXSID10160205
EC Number: 629-142-7
Nikkaji: J132.807G

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: 36 · 36-39 °C (lit.)
Boiling point: 70 · 70-74 °C/1 mmHg (lit.)
Density: 1.2111 · 1.2111 (rough estimate)
refractive index: 1.509 · 1.5090 (estimate)
Flash point: 215 °F · 215 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 4.17 · 4.17±0.25(Predicted)
form: Liquid
color: Clear colorless to yellow
Water Solubility: Soluble in water.
Sensitive: Air Sensitive
InChI: InChI=1S/C5H6N2O/c1-7-3-2-6-5(7)4-8/h2-4H,1H3
InChIKey: UEBFLTZXUXZPJO-UHFFFAOYSA-N
SMILES: C1(C=O)N(C)C=CN=1
CAS DataBase Reference: 13750 · 13750-81-7(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesIt is an important raw material and intermediate used in organic synthesis, Pharmaceuticals, agrochemicals and dyestuffs.

Uses1-Methyl-2-imidazolecarboxaldehyde may be used in the synthesis of:Schiff basesligand N,N-dimethyl-N′-(1-methylimidazole-2-ylmethyl)-ethylenediamine[(bis(1-methylimidazol-2-yl)methyl)(2-(pyridyl-2-yl)ethyl)amine]

General Description1-Methyl-2-imidazolecarboxaldehyde is a heterocyclic building block. It affords tripodal ligands on condensation reaction with tris-(2-aminoethyl)amine (tren). These tripodal ligands react with iron(III) salts in the presence of air to afford iron(II) complexes. Its vibrational spectral studies have been reported.