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3-Pyridyl isothiocyanate

3-Pyridyl isothiocyanate structure

CAS No:
17452-27-6
Formula:
C6H4N2S
Chemical Name:
3-Pyridyl isothiocyanate
Synonyms:
Pyridine,3-isothiocyanato-;Isothiocyanic acid,3-pyridyl ester;3-Isothiocyanatopyridine;3-Pyridyl isothiocyanate;Pyridin-3-yl isothiocyanate
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Yellow liquid

3-Pyridyl isothiocyanate Basic Attributes

Molecular Weight：

136.17

Exact Mass：

136.17

DSSTox ID：

DTXSID30371937

HScode：

29333990

Characteristics

PSA：

57.3

XLogP3：

1.81590

Density：

1.22 g/mL at 25 °C(lit.)

Melting Point：

106.5-108 °C

Boiling Point：

231-233 °C

Flash Point：

229 °F

Refractive Index：

n20/D 1.665(lit.)

Storage Conditions：

0-10°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

UN 3334

wgk germany：

hazard class code：

safety instructions：

26-36/37/39-45

Marks：

C,Xi

Hazard note：

Irritant

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H314

GHS Classification：

|Danger|H314 (97.56%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 41 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:136.18
XLogP3:2.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:136.00951931
Monoisotopic Mass:136.00951931
Topological Polar Surface Area:57.3
Heavy Atom Count:9
Complexity:129
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-PYRIDYL ISOTHIOCYANATE

CAS No.: 17452-27-6

Content: 99.00%

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CAS No.: 17452-27-6

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