4-(1H-1,2,4-triazol-1-ylmethyl)aniline hydrochloride

• ChemBase ID: 141427
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: c1cc(ccc1Cn1cncn1)N.Cl
• Canonical SMILES: Nc1ccc(cc1)Cn1ncnc1.Cl
• InChI: InChI=1S/C9H10N4.ClH/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13;/h1-4,6-7H,5,10H2;1H
• InChIKey: FEDYLAMMQSHIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-1-ylmethyl)aniline hydrochloride; 4-[(1H-1,2,4-triazol-1-yl)methyl]aniline hydrochloride
• IUPAC Traditional name: 4-(1,2,4-triazol-1-ylmethyl)aniline hydrochloride
• Synonyms: 4-(1,2,4-Triazolylmethyl)phenylamine hydrochloride; 4-(1H-1,2,4-Triazol-1-ylmethyl)aniline hydrochloride; 4-(1h-1,2,4-triazol-1-ylmethyl)benzenamine hydrochloride; 4-(1,2,4-三唑基甲基)苯胺 盐酸盐; 4-(1H-1,2,4-三氮唑-1-基甲基)苯胺 盐酸盐

Database IDs

• CAS Number: 144235-64-3
• MDL Number: MFCD08458728
• PubChem SID: 162235661
• PubChem CID: 11701279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5818959
• LogD (pH = 7.4): 0.60976624
• Log P: 0.6101334
• Molar Refractivity: 63.4485 cm^3
• Polarizability: 18.745626 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-182 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H10N4 · HCl

DETAILS

Sigma Aldrich - 654442

Packaging
5, 25 g in glass bottle