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Home > Encyclopedia > 3,5-DIMETHYLPHENYLISOTHIOCYANATE

3,5-DIMETHYLPHENYLISOTHIOCYANATE

3,5-DIMETHYLPHENYLISOTHIOCYANATE structure

3,5-DIMETHYLPHENYLISOTHIOCYANATE 

structure
  • CAS No:

    40046-30-8

  • Formula:

    C9H9NS

  • Chemical Name:

    3,5-DIMETHYLPHENYLISOTHIOCYANATE

  • Synonyms:

    3,5-Dimethylphenyl isothiocyanate;1-Isothiocyanato-3,5-dimethylbenzene;3,5-dimethylphenylisothiocyanate;3,5-dimethylbenzenisothiocyanate;ACMC-20anca;3,5-Xylyl isothiocyanate;SCHEMBL1020699;CTK8C5969;DTXSID30193111;ZINC4255654

  • Categories:

    Chemical Reagents  >  Organic Reagents

3,5-DIMETHYLPHENYLISOTHIOCYANATE Basic Attributes

163.24

163.04600

6856812

-0

DTXSID30193111

2930909090

Characteristics

44.4

3.03770

clear, pale yellow liquid

1.01 g/cm3

140 °C

127.3ºC

1.6190

Safety Information

III

6.1

2810

20/21/22-36/37/38

26-36/37/39

Xn:Harmful;

P260, P261, P264, P270, P271, P280, P301+P310, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

H301+H331

|Danger|H301+H331 (16.67%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]|P260, P261, P264, P270, P271, P280, P301+P310, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:163.24
XLogP3:4.1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:163.04557046
Monoisotopic Mass:163.04557046
Topological Polar Surface Area:44.4
Heavy Atom Count:11
Complexity:162
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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