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4-CYANOPHENYLTHIOUREA

4-CYANOPHENYLTHIOUREA structure

CAS No:
3460-55-7
Formula:
C8H7N3S
Chemical Name:
4-CYANOPHENYLTHIOUREA
Synonyms:
4-CYANOPHENYLTHIOUREA;4-Cyanophenylthiourea,98%;1-(4-CYANOPHENYL)THIOUREA;1-(4-CYANOPHENYL)-2-THIOUREA;N-(4-Cyanophenyl)thiourea,98%;4-(Carbamothioylamino)benzonitrile,4-Thioureidobenzonitrile
Categories:
Chemical Reagents > Organic Reagents

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4-CYANOPHENYLTHIOUREA Basic Attributes

Molecular Weight：

177.23

Exact Mass：

177.03600

BRN：

2718720

DSSTox ID：

DTXSID70374104

HScode：

2930909090

Characteristics

PSA：

93.9

XLogP3：

1.98708

Density：

1.33g/cm3

Melting Point：

201-205 °C

Boiling Point：

350ºC at 760mmHg

Flash Point：

165.5ºC

Refractive Index：

1.679

Safety Information

Packing level：

Hazard category：

6.1

Transport codes：

3439

wgk germany：

hazard class code：

22-36/37/38

safety instructions：

26-36/37

Marks：

Xn,Xi

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

GHS Classification：

|Warning|H302 (90.91%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-CYANOPHENYLTHIOUREA Use and Manufacturing

N-(4-Cyanophenyl)thiourea is used in the synthesis of imidoyl thioureas as non-nucleoside reverse transcript inhibitors. As well as in the synthesis of prostoglandin E2 production inhibitors via 2-aminothiazole compounds.

Computed Properties

Molecular Weight:177.23
XLogP3:1.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:177.03606841
Monoisotopic Mass:177.03606841
Topological Polar Surface Area:93.9
Heavy Atom Count:12
Complexity:210
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes