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Adamantyl isothiocyanate

Adamantyl isothiocyanate structure

CAS No:
4411-26-1
Formula:
C11H15NS
Chemical Name:
Adamantyl isothiocyanate
Synonyms:
Tricyclo[3.3.1.13,7]decane,1-isothiocyanato-;Isothiocyanic acid,1-adamantyl ester;1-Isothiocyanatotricyclo[3.3.1.13,7]decane;1-Adamantyl isothiocyanate;1-Isothiocyanatoadamantane;Adamantyl isothiocyanate;NSC 529585
Categories:
Chemical Reagents > Organic Reagents

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Description

white crystalline powder

Adamantyl isothiocyanate Basic Attributes

Molecular Weight：

193.31

Exact Mass：

193.31

EC Number：

224-564-4

UNII：

V33B5GRD78

NSC Number：

529585

DSSTox ID：

DTXSID70196040

HScode：

2930909090

Characteristics

PSA：

44.4

XLogP3：

3.82

Appearance：

off-white powder powder.

Density：

1.4±0.1 g/cm3

Melting Point：

166-169 °C

Boiling Point：

297.6±7.0 °C at 760 mmHg

Flash Point：

138.0±26.0 °C

Refractive Index：

1.722

Safety Information

Packing level：

III

Hazard category：

6.1(b)

Transport codes：

2811

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

26-37/39

Marks：

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Warning|H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 41 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

adamantyl isothiocyanate

Computed Properties

Molecular Weight:193.31
XLogP3:4.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:193.09252066
Monoisotopic Mass:193.09252066
Topological Polar Surface Area:44.4
Heavy Atom Count:13
Complexity:237
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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1-Adamantyl isothiocyanate

CAS No.: 4411-26-1

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