7-chloro-N-methyl-2H-1,3-benzodioxol-5-amine hydrochloride

• ChemBase ID: 139818
• Molecular Formular: C8H9Cl2NO2
• Molecular Mass: 222.06856
• Monoisotopic Mass: 221.00103389
• SMILES: CNc1cc2c(c(c1)Cl)OCO2.Cl
• Canonical SMILES: CNc1cc(Cl)c2c(c1)OCO2.Cl
• InChI: InChI=1S/C8H8ClNO2.ClH/c1-10-5-2-6(9)8-7(3-5)11-4-12-8;/h2-3,10H,4H2,1H3;1H
• InChIKey: WWTWQPXPUHUSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-methyl-2H-1,3-benzodioxol-5-amine hydrochloride
• IUPAC Traditional name: 7-chloro-N-methyl-2H-1,3-benzodioxol-5-amine hydrochloride
• Synonyms: 7-Chloro-1,3-benzodioxole-5-methylamine hydrochloride; 5-Aminomethyl-7-chloro-1,3-benzodioxole hydrochloride; 7-氯-1,3-苯并二茂-5-甲胺 盐酸盐; 5-氨甲基-7-氯-1,3-苯并二茂 盐酸盐

Database IDs

• CAS Number: 350480-53-4
• MDL Number: MFCD08276794
• PubChem SID: 24884337; 162234066
• PubChem CID: 16218070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6040034
• LogD (pH = 7.4): 1.6723568
• Log P: 1.673302
• Molar Refractivity: 46.8235 cm^3
• Polarizability: 17.71823 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-218 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H8ClNO2 · HCl

DETAILS

Sigma Aldrich - 658227

Packaging
1, 5 g in glass bottle