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Basic Information
CAS No.: 51050-59-0
Name: 3,4-DICHLOROISOCOUMARIN
Molecular Structure:
Molecular Structure of 51050-59-0 (3,4-DICHLOROISOCOUMARIN)
Formula: C9H4 Cl2 O2
Molecular Weight: 215.0329
Synonyms: 3,4-DCI;3,4-Dichloroisocoumarin
Density: 1.53 g/cm3
Boiling Point: 304.7 °C at 760 mmHg
Flash Point: 136.6 °C
Hazard Symbols:
Risk Codes: R25;R36/37/38   
Safety: 26-36
Transport Information: UN 2811
PSA: 30.21000
LogP: 3.09980
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Chemistry

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

Safety Profile

Hazard Codes: ToxicT
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

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- .