Thiourea,N-cyano-N'-phenyl- supplier

Name
1-(3-CYANOPHENYL)-2-THIOUREA
EINECS
CAS No. 41835-08-9
Article Data11
CAS DataBase
Density 1.33 g/cm³
Solubility
Melting Point 160-163 °C
Formula C₈H₇N₃S
Boiling Point 327.1 °C at 760 mmHg
Molecular Weight 177.23
Flash Point 151.6 °C
Transport Information UN 3439
Appearance
Safety 26-36/37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols
Synonyms Urea,1-cyano-3-phenyl-2-thio- (6CI);1-Cyano-3-phenyl-2-thiourea;N-Cyano-N'-phenylthiourea;
PSA 93.93000
LogP 1.98708

Thiourea,N-cyano-N'-phenyl- Specification

The Thiourea, N-cyano-N'-phenyl-, with the CAS registry number of 41835-08-9, is also known as 1-(3-Cyanophenyl)-2-thiourea. This chemical's molecular formula is C₈H₇N₃S and molecular weight is 177.23. What's more, its systematic name is called 1-(3-Cyanophenyl)thiourea.

Physical properties about Thiourea, N-cyano-N'-phenyl- are: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.55; (6)ACD/BCF (pH 7.4): 2.55; (7)ACD/KOC (pH 5.5): 67.94; (8)ACD/KOC (pH 7.4): 67.94; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.36 Å²; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 50.33 cm³; (15)Molar Volume: 133.2 cm³; (16)Surface Tension: 78 dyne/cm; (17)Density: 1.33 g/cm³; (18)Flash Point: 151.6 °C; (19)Enthalpy of Vaporization: 56.94 kJ/mol; (20)Boiling Point: 327.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000206 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(Nc1cc(C#N)ccc1)N
(2) InChI: InChI=1/C8H7N3S/c9-5-6-2-1-3-7(4-6)11-8(10)12/h1-4H,(H3,10,11,12)
(3) InChIKey: VNRXRPBDGKIBKS-UHFFFAOYAC

Product Name

1-(3-CYANOPHENYL)-2-THIOUREA

Thiourea,N-cyano-N'-phenyl- Specification

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