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Isothiazole

Isothiazole structure

CAS No:
288-16-4
Formula:
C3H3NS
Chemical Name:
Isothiazole
Synonyms:
Isothiazole;1,2-Thiazole;2-Azathiophene
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Isothiazole is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,2-thiazoles.

Isothiazole Basic Attributes

Molecular Weight：

85.124

Exact Mass：

85.13

UNII：

38FAO14250

DSSTox ID：

DTXSID90182980

HScode：

2934999090

Characteristics

PSA：

41.1

XLogP3：

Density：

1.1706 g/cm³ @ Temp: 20 °C

Melting Point：

176 °C (decomp) @ Solvent: Water

Boiling Point：

113 °C @ Press: 770 Torr

Flash Point：

-31.8±10.2 °C

Refractive Index：

1.543

Safety Information

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H225

GHS Classification：

|Danger|H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 3 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:85.13
XLogP3:1
Hydrogen Bond Acceptor Count:2
Exact Mass:84.99862027
Monoisotopic Mass:84.99862027
Topological Polar Surface Area:41.1
Heavy Atom Count:5
Complexity:30.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes