5-isocyanato-2H-1,3-benzodioxole

• ChemBase ID: 90729
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: O1c2ccc(cc2OC1)N=C=O
• Canonical SMILES: O=C=Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H5NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-3H,5H2
• InChIKey: GTTXYMVUACJZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-isocyanato-2H-1,3-benzodioxole
• Synonyms: 5-Isocyanato-1,3-benzodioxole; 3,4-(Methylenedioxy)phenyl isocyanate; 1,3-Benzodioxol-5-yl isocyanate; 3,4-(Methylenedioxy)phenyl isocyanate; 5-isocyanato-2H-1,3-benzodioxole; 3,4-(亚甲基二氧基)苯基异氰酸酯

Database IDs

• CAS Number: 69922-28-7
• MDL Number: MFCD01863692
• PubChem SID: 24873596; 162077469
• PubChem CID: 5223213

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5060349
• LogD (pH = 7.4): 1.506035
• Log P: 1.506035
• Molar Refractivity: 40.8969 cm^3
• Polarizability: 15.168427 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 51°C; 48-51 °C(lit.); 48-51°C
• Flash Point: 110 °C; 110°C; 230 °F
• Hydrophobicity(logP): -0.52

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H5NO3

DETAILS

Sigma Aldrich - 511978

Packaging
5 g in glass bottle