4-(4-chlorophenyl)-1H-imidazole

• ChemBase ID: 2683
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: Clc1ccc(cc1)c1c[nH]cn1
• Canonical SMILES: Clc1ccc(cc1)c1nc[nH]c1
• InChI: InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
• InChIKey: DVKIFCXVRCGAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1H-imidazole
• IUPAC Traditional name: 4-(4-chlorophenyl)imidazole; @4-(4-chlorophenyl)imidazole
• Synonyms: 1-Chloro-4-(1H-imidazol-4-yl)benzene; 4-(4-Chlorophenyl)-1H-imidazole; 5-(4-Chlorophenyl)-3H-imidazole; 4-(4-Chlorophenyl)-1H-imidazole; 4-(4-Chlorophenyl)Imidazole; 5-(4-氯苯基)-3H-咪唑; 4-(4-氯苯基)-1H-咪唑

Database IDs

• CAS Number: 35512-29-9
• MDL Number: MFCD00808668
• PubChem SID: 160966132; 46505805
• PubChem CID: 448632

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.706668
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0163364
• LogD (pH = 7.4): 2.4786844
• Log P: 2.4918962
• Molar Refractivity: 48.5818 cm^3
• Polarizability: 19.962488 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.48
• LOG S: -1.57
• Solubility (Water): 4.78e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 136-142 °C; 136-142°C

Safety Information

• Storage Warning: Toxic/Irritant/Corrosive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7ClN2

DETAILS

DrugBank - DB02974

Drug information: experimental

Sigma Aldrich - 687049

Packaging
5 g in glass bottle