CAS 85102-99-4 1-Benzyl-1H-imidazole-5-carboxaldehyde (HCID 2773239)

Names & identifiers

Preferred name: 1-Benzyl-1H-imidazole-5-carboxaldehyde
IUPAC: 3-benzylimidazole-4-carbaldehyde
English name: 1-Benzyl-1H-imidazole-5-carboxaldehyde
Molecular formula: C11H10N2O
Molecular weight: 186.21

Names & synonyms

85102-99-41-Benzyl-1H-imidazole-5-carboxaldehydeDTXSID80378299RefChem:227910DTXCID20329326813-383-11-benzyl-1H-imidazole-5-carbaldehyde3-benzylimidazole-4-carbaldehyde3-Benzyl-3H-imidazole-4-carbaldehydeMFCD021795393-Benzyl-3H-imidazole-4-carboxaldehyde1-benzyl-5-imidazole aldehyde

Show more names

160175AKOS BB-8933TIMTEC-BB SBB010121ASINEX-REAG BAS 124336441-Benzyl-1H-imidazole-5-carbox1-BENZYLIMIDAZOLE-5-CARBALDEHYDE1-(Benzyl)-1H-imidazol-5-carbaldehyde

CHEMBL191540SCHEMBL17577591-benzyl-5-imidazolecarbaldehyde1-benzyl-5-imidazole carbaldehydeQONDAZCJAPQGRX-UHFFFAOYSA-NSBB010121AKOS000302803PB14288

Database identifiers

CAS: 85102-99-4
PubChem CID: 2773239
DTXSID: DTXSID80378299
ChEMBL: CHEMBL191540
EC Number: 813-383-1
Nikkaji: J1.286.674G

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 46 · 46-49°C
Boiling point: 201 · 201-203 °C(Press: 23 Torr)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: DCM
form: Solid
pka: 3.65 · 3.65±0.13(Predicted)
color: Pale Yellow
InChI: 1S/C11H10N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
InChIKey: QONDAZCJAPQGRX-UHFFFAOYSA-N
SMILES: O=Cc1cncn1Cc2ccccc2
CAS DataBase Reference: 85102 · 85102-99-4(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H302-H401-H412
Precautionary statements: 210 · P210-P233-P240-P241-P242-P243-P264-P270-P273-P280-P301+P312+P330-P303+P361+P353-P370+P378-P403+P235-P501
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-36-22
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
Hazard Note: Irritant/Keep Cold
HazardClass: IRRITANT
HS Code: 2933299090 · 2933299090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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)

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

Safety data

wgk: WGK 3
hs_code: 2933299090
risk_code: 36/37/38-36-22
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: Xi,Xn
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H225-H302-H401-H412
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P210-P233-P240-P241-P242-P243-P264-P270-P273-P280-P301+P312+P330-P303+P361+P353-P370+P378-P403+P235-P501

Chemistry & industry

Applications

Uses3-Benzyl-3H-imidazole-4-carboxaldehyde is an constituent in the synthesis of Fadolmidine (F101040), a novel α2-adrenoceptor (α2-AR) agonist that exhibits antinociception properties.