-
Name
3,4-DICHLOROISOCOUMARIN
- EINECS
- CAS No. 51050-59-0
- Density 1.53 g/cm3
- Solubility
- Melting Point
- Formula C9H4 Cl2 O2
- Boiling Point 304.7 °C at 760 mmHg
- Molecular Weight 215.0329
- Flash Point 136.6 °C
- Transport Information UN 2811
- Appearance
- Safety 26-36
- Risk Codes R25;R36/37/38
-
Molecular Structure
-
Hazard Symbols
- Synonyms 3,4-DCI;3,4-Dichloroisocoumarin
- PSA 30.21000
- LogP 3.09980
3,4-Dichloroisocoumarin Chemical Properties
Molecular Structure of 3,4-Dichloroisocoumarin (CAS No.51050-59-0):
Molecular Formula: C9H4Cl2O2
Molecular Weight: 215.0329
CAS No: 51050-59-0
XLogP3-AA: 3.1
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 0
Polar Surface Area: 26.3 Å2
Index of Refraction: 1.627
Molar Refractivity: 49.57 cm3
Molar Volume: 139.7 cm3
Surface Tension: 52.4 dyne/cm
Density: 1.53 g/cm3
Flash Point: 136.6 °C
Enthalpy of Vaporization: 54.51 kJ/mol
Boiling Point: 304.7 °C at 760 mmHg
Vapour Pressure: 0.000858 mmHg at 25°C
Heavy Atom Count: 13
Formal Charge: 0
Complexity: 273
IUPAC Name: 3,4-Dichloroisochromen-1-one
Canonical SMILES: C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl
InChI: InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
InChIKey: SUGXUUGGLDCZKB-UHFFFAOYSA-N
Classification Code: Enzyme Inhibitors;Protease Inhibitors;Serine proteinase inhibitors
3,4-Dichloroisocoumarin Safety Profile
Hazard Codes: 
T
Risk Statements: 25-36/37/38
R25 :Toxic if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
3,4-Dichloroisocoumarin Specification
3,4-Dichloroisocoumarin (CAS No.51050-59-0), it also can be called 3,4-Dichloro-1H-2-benzopyran-1-one ; 3,4-Dichloro-2-benzopyran-1-one ; 1H-2-benzopyran-1-one, 3,4-dichloro- .
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