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Home > Encyclopedia > 1-Isothiocyanatooctane

1-Isothiocyanatooctane

1-Isothiocyanatooctane structure

1-Isothiocyanatooctane 

structure
  • CAS No:

    4430-45-9

  • Formula:

    C9H17NS

  • Chemical Name:

    1-Isothiocyanatooctane

  • Synonyms:

    Octane,1-isothiocyanato-;Isothiocyanic acid,octyl ester;1-Isothiocyanatooctane;Octyl isothiocyanate;n-Octyl isothiocyanate;1-Octyl isothiocyanate

Description

clear yellow liquid

1-Isothiocyanatooctane Basic Attributes

171.30300

171.30

224-625-5

9I83N3TI03

DTXSID10196120

2930909090

Characteristics

44.45000

3.44970

clear yellow liquid

0.88

123 °C @ Press: 12 Torr

94 °C

1.49

It hydrolyzes in water.

Safety Information

III

8

2810

36/37/38-20/21/22

S36/37/39-S26

Xn: Harmful;

P260, P261, P264, P270, P271, P280, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, P501

H301

|Danger|H301 (91.11%): Toxic if swallowed [Danger Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501|Aggregated GHS information provided by 45 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:171.31
XLogP3:5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:7
Exact Mass:171.10817072
Monoisotopic Mass:171.10817072
Topological Polar Surface Area:44.4
Heavy Atom Count:11
Complexity:117
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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