-
Name
3,4-(METHYLENEDIOXY)PHENYL ISOCYANATE
- EINECS
- CAS No. 69922-28-7
- Article Data15
- CAS DataBase
- Density 1.36 g/cm3
- Solubility at 25 deg C (mg/L): 357.8
- Melting Point 48-51 °C(lit.)
- Formula C8H5 N O3
- Boiling Point 265.6 °C at 760 mmHg
- Molecular Weight 163.133
- Flash Point 110 ºC
- Transport Information UN 3335
- Appearance
- Safety 22-26-36
- Risk Codes R20/21/22;R36/37/38
-
Molecular Structure
-
Hazard Symbols
- 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
- PSA 47.89000
- LogP 1.38260
3,4-(Methylenedioxy)phenyl isocyanate Chemical Properties
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
3,4-(Methylenedioxy)phenyl isocyanate Safety Profile
Hazard Codes: 
Xn
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
3,4-(Methylenedioxy)phenyl isocyanate 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% .
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