2H-1,3-benzodioxol-5-amine

• ChemBase ID: 85580
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: O1c2ccc(cc2OC1)N
• Canonical SMILES: Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2
• InChIKey: XGNXYCFREOZBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-amine
• Synonyms: 5-Amino-1,3-benzodioxole; 3,4-(Methylenedioxy)aniline; 1,3-benzodioxol-5-amine; 1,3-Benzodioxol-5-amine; 3,4-(Methylenedioxy)aniline; 5-Amino-1,3-benzodioxole 98%; Benzo[d][1,3]dioxol-5-amine; 胡椒胺; 3,4-(亚甲二氧基)苯胺

Database IDs

• CAS Number: 14268-66-7
• EC Number: 238-161-6
• MDL Number: MFCD00005832
• Beilstein Number: 4919
• PubChem SID: 24849933; 162072696
• PubChem CID: 84310

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73884195
• LogD (pH = 7.4): 0.76717967
• Log P: 0.7675533
• Molar Refractivity: 36.5253 cm^3
• Polarizability: 13.943926 Å^3
• Polar Surface Area: 44.48 Å^2

PROPERTIES

Physical Property

• Melting Point: 39-41 °C(lit.); 40-45°C; 40-45°C
• Boiling Point: 144 °C/16 mmHg(lit.); 144°C/16mm; 144°C/16mm
• Flash Point: 142°C; 142°C(287°F); 143 °C; 289.4 °F

Safety Information

• Storage Warning: Air & Light Sensitive; Toxic/Harmful/Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

Sigma Aldrich - 161497

Packaging
10, 50 g in glass bottle