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5-Cyanophthalide(CAS No. 82104-74-3)

5-Cyanophthalide C9H5NO2 (cas 82104-74-3) Molecular Structure

82104-74-3 Structure

Identification and Related Records

【Name】
5-Cyanophthalide
【Iupac name】
1-oxo-3H-2-benzofuran-5-carbonitrile
【CAS Registry number】
82104-74-3
【Synonyms】
1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile
【EINECS(EC#)】
279-900-2
【Molecular Formula】
C9H5NO2 (Products with the same molecular formula)
【Molecular Weight】
159.14
【Inchi】
InChI=1/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2
【Canonical SMILES】
C1C2=C(C=CC(=C2)C#N)C(=O)O1
【MOL File】
82104-74-3.mol

Chemical and Physical Properties

【Appearance】
white to pale yellow crystalline solid
【Density】
1.36 g/cm3
【Melting Point】
202-204℃
【Boiling Point】
407.5 °C at 760 mmHg
【Refractive Index】
1.606
【Flash Point】
407.5 °C at 760 mmHg
【Computed Properties】
Molecular Weight:159.1415 [g/mol]
Molecular Formula:C9H5NO2
XLogP3:0.5
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:0
Exact Mass:159.032028
MonoIsotopic Mass:159.032028
Topological Polar Surface Area:50.1
Heavy Atom Count:12
Formal Charge:0
Complexity:253
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:0.4
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R20/21/22
【Safety Statements 】
S36/37
【Safety】

Safty information about?5-Cyanophthalide (CAS NO.82104-74-3) is:
Hazard Codes:?HarmfulXn,Xi
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: 36/37-36-26?
S36/37:Wear suitable protective clothing and gloves.?
S36:Wear suitable protective clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3

【Specification】

?5-Cyanophthalide , its cas register number is 82104-74-3. It also can be called?1,3-Dihydro-1-oxoisobenzofuran-5-carbonitrile .It is a?white to pale yellow crystalline solid.

Use and Manufacturing

【Usage】

A useful synthetic intermediate

Supplier Location

Top Suppliers

Diamond member Hubei XinRunde Chemical Co., Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-188-74586545
Diamond member Hangzhou Dayangchem Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-88938639
Diamond member shijiazhuang guizheng trade co.,ltd
Country:ChinaChina
Business Type:Trading Company
Telephone:86-312-18103315327
Diamond member Shanghai Do Chemical Co.,Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-21-33758180
Diamond member AOPHARM
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-311-66600578
Diamond member Hangzhou J&H Chemical Co., Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-87396430
Hui Chem Company Limited
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-21-60542966
Finetech Industry limited.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-27-87465837
Shenzhen Simeiquan Biotechnology Co.Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-20-18102838259
Shanghai Qinsheng Pharm Technology Co.,Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:0086-21-60325517

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