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3-Phenylpropyl isothiocyanate

3-Phenylpropyl isothiocyanate structure

CAS No:
2627-27-2
Formula:
C10H11NS
Chemical Name:
3-Phenylpropyl isothiocyanate
Synonyms:
Benzene,(3-isothiocyanatopropyl)-;Isothiocyanic acid,3-phenylpropyl ester;(3-Isothiocyanatopropyl)benzene;Phenylpropyl mustard oil;3-Phenylpropyl isothiocyanate

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Description

1-Isothiocyanato-3-phenylpropane is a member of benzenes.

3-Phenylpropyl isothiocyanate Basic Attributes

Molecular Weight：

177.26600

Exact Mass：

177.27

EC Number：

220-094-9

UNII：

1S20IA5GGO

DSSTox ID：

DTXSID1040241

HScode：

2930909090

Characteristics

PSA：

44.45000

XLogP3：

2.72200

Density：

1.07

Boiling Point：

130 °C @ Press: 2 Torr

Flash Point：

156-160°C/12mm

Refractive Index：

1.5780

Water Solubility：

32.28 mg/L @ 25 °C (est)

Vapor Pressure：

0.00302mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

Transport codes：

2927

hazard class code：

R20/21/22;R34

safety instructions：

S26-S36/37/39-S45

Precautionary statement(s)：

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

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-phenylpropyl isothiocyanate

Computed Properties

Molecular Weight:177.27
XLogP3:3.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:177.06122053
Monoisotopic Mass:177.06122053
Topological Polar Surface Area:44.4
Heavy Atom Count:12
Complexity:155
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-Phenylpropyl isothiocyanate

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Computed Properties
Learn More Other Chemicals

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