2-(2H-1,3-benzodioxol-5-yl)acetonitrile

• ChemBase ID: 51942
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(#N)Cc1cc2c(cc1)OCO2
• Canonical SMILES: N#CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
• InChIKey: ZQPBOYASBNAXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)acetonitrile
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)acetonitrile
• Synonyms: 2-(Benzo[d][1,3]dioxol-5-yl)acetonitrile; 3,4-Methylenedioxyphenylacetonitrile; 1,3-Benzodioxole-5-acetonitrile; Homopiperonylnitrile; 3,4-(Methylenedioxy)phenylacetonitrile; (1,3-Benzodioxol-5-yl)acetonitrile; 3,4-(Methylenedioxy)benzyl cyanide; 1,3-benzodioxol-5-ylacetonitrile; 3,4-Methylenedioxybenzyl cyanide; 1,3-苯并二氧杂环戊烯-5-乙腈; 胡椒乙腈; 3,4-(亚甲二氧基)苯乙腈

Database IDs

• CAS Number: 4439-02-5
• EC Number: 224-655-9
• MDL Number: MFCD00005835
• Beilstein Number: 7739
• PubChem SID: 24848716; 162056705
• PubChem CID: 78178

CALCULATED PROPERTIES

• Acid pKa: 13.787991
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2921765
• LogD (pH = 7.4): 1.2921762
• Log P: 1.2921765
• Molar Refractivity: 42.1118 cm^3
• Polarizability: 16.325684 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C; 41-45°C; 43-45 °C(lit.); 43-45°C
• Boiling Point: 135-140°C/5mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.129

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H311-H302-H332
• GHS Precautionary statements: P280; P280H-P309-P310-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - 145300

Packaging
10, 50 g in glass bottle