2,3-dihydro-1,4-benzodioxin-2-ylmethanamine

• ChemBase ID: 14291
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c12c(OCC(O1)CN)cccc2
• Canonical SMILES: NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2
• InChIKey: JHNURUNMNRSGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-2-ylmethanamine; (2,3-dihydro-1,4-benzodioxin-2-yl)methanamine
• IUPAC Traditional name: 1,4-benzodioxan-2-methylamine
• Synonyms: (2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanamine; 2,3-dihydro-1,4-benzodioxin-2-ylmethylamine; (2,3-Dihydro-1,4-benzodioxin-2-yl)methylamine; 2-(Aminomethyl)-1,4-benzodioxane; 2-(Aminomethyl)-2,3-dihydro-1,4-benzodioxine 97%; (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine; (2,3-Dihydrobenzo-1,4-dioxin-2-yl)methylamine; 1,4-Benzodioxane-2-methylamine; 2,3-Dihydro-1,4-benzodioxin-2-methanamine; 2-Aminomethyl-1,4-benzodioxane; C-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-methylamine; 1,4-苯并二噁烷-2-甲胺; 2,3-二氢-1,4-苯并二氧-2-甲胺; 2-氨甲基-1,4-苯并二噁烷

Database IDs

• CAS Number: 4442-59-5
• EC Number: 224-671-6
• MDL Number: MFCD00203985
• PubChem SID: 24885460; 160977598
• PubChem CID: 15053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1675088
• LogD (pH = 7.4): -0.8878898
• Log P: 0.7491616
• Molar Refractivity: 44.6354 cm^3
• Polarizability: 18.002054 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-110 °C/3 mmHg; 105-110°C/3mm
• Density: 1.1679; 1.1679 g/mL at 25 °C
• Refractive Index: 1.5594; n20/D 1.5594
• Partition Coefficient: 0.669

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive
• RTECS: DF3676000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H11NO2

DETAILS

Sigma Aldrich - 678848

Packaging
1 g in glass bottle