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69922-28-7

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Basic Information
CAS No.: 69922-28-7
Name: 3,4-(METHYLENEDIOXY)PHENYL ISOCYANATE
Article Data: 15
Molecular Structure:
Molecular Structure of 69922-28-7 (3,4-(METHYLENEDIOXY)PHENYL ISOCYANATE)
Formula: C8H5 N O3
Molecular Weight: 163.133
Synonyms: (Benzo[d][1,3]dioxol-5-yl)isocyanate;3,4-(Methylenedioxy)phenyl isocyanate; 5-Isocyanato-1,3-benzodioxole;5-Isocyanatobenzodioxole; Benzo[1,3]dioxol-5-yl isocyanate; Benzodioxol-5-ylisocyanate
Density: 1.36 g/cm3
Melting Point: 48-51 °C(lit.)
Boiling Point: 265.6 °C at 760 mmHg
Flash Point: 110 ºC
Solubility: at 25 deg C (mg/L): 357.8
Hazard Symbols:
Risk Codes: R20/21/22;R36/37/38   
Safety: 22-26-36
Transport Information: UN 3335
PSA: 47.89000
LogP: 1.38260
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  • 3,4-(Methylenedioxy)phenyl isocyanate

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    3,4-(Methylenedioxy)phenyl isocyanate

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  • 3,4-(METHYLENEDIOXY)PHENYL ISOCYANATE

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    69922-28-7

    3,4-(METHYLENEDIOXY)PHENYL ISOCYANATE

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Chemistry


IUPAC Name: 5-Isocyanato-1,3-benzodioxole
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)N=C=O
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
Molecular Weight: 163.1302 [g/mol]
Molecular Formula: C8H5NO3
XLogP3: 2.4
H-Bond Donor: 0
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Exact Mass: 163.026943
MonoIsotopic Mass: 163.026943
Topological Polar Surface Area: 47.9
Heavy Atom Count: 12
Complexity: 212
Melting Point: 48-51 °C(lit.)
Index of Refraction: 1.603 
Molar Refractivity: 40.99 cm3 
Molar Volume: 119.2 cm3  
Surface Tension: 50.2 dyne/cm 
Density: 1.36 g/cm3 
Flash Point: 136.2 °C 
Enthalpy of Vaporization: 50.35 kJ/mol 
Boiling Point: 265.6 °C at 760 mmHg 
Vapour Pressure: 0.0091 mmHg at 25 °C 
Product Categories of 3,4-(Methylenedioxy)phenyl isocyanate (CAS NO.69922-28-7): ISOCYANATE; Isocyanates; Nitrogen Compounds; Organic Building Blocks

Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 20/21/22-36/37/38 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-26-36 
S22:Do not breathe dust. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
RIDADR: UN 3335
WGK Germany of 3,4-(Methylenedioxy)phenyl isocyanate (CAS NO.69922-28-7): 3

Specification

 3,4-(Methylenedioxy)phenyl isocyanate (CAS NO.69922-28-7), its Synonyms are 1,3-Benzodioxole, 5-isocyanato- ; 5-Isocyanato-1,3-benzodioxole ; 1,3-Benzodioxole,5-isocyanato-(9CI) ; 3,4-(Methylenedioxy)phenyl isocyanate ,97% .