[1,1'-Biphenyl]-3-carboxaldehyde,4'-(methylthio)- supplier

Name
4'-METHYLSULFANYL-BIPHENYL-3-CARBALDEHYDE
EINECS
CAS No. 728918-93-2
Density 1.17 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₂OS
Boiling Point 391.5 °C at 760 mmHg
Molecular Weight 228.31
Flash Point 216.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4'-(methylsulfanyl)biphenyl-3-carbaldehyde;[1,1'-Biphenyl]-3-carboxaldehyde, 4'-(methylthio)-;4'-(Methylsulfanyl)biphenyl-3-carbaldehyde;3-(4-methylsulfanylphenyl)benzaldehyde;
PSA 42.37000
LogP 3.88800

[1,1'-Biphenyl]-3-carboxaldehyde,4'-(methylthio)- Specification

The [1,1'-Biphenyl]-3-carboxaldehyde,4'-(methylthio)-, with the CAS registry number 728918-93-2, has the systematic name of 4'-(methylsulfanyl)biphenyl-3-carbaldehyde. It is also called 3-(4-methylsulfanylphenyl)benzaldehyde. And the molecular formula of the chemical is C₁₄H₁₂OS.

The characteristics of [1,1'-Biphenyl]-3-carboxaldehyde,4'-(methylthio)- are as followings: (1)ACD/LogP: 4.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.52; (4)ACD/LogD (pH 7.4): 4.52; (5)ACD/BCF (pH 5.5): 1610.74; (6)ACD/BCF (pH 7.4): 1610.74; (7)ACD/KOC (pH 5.5): 6873.65; (8)ACD/KOC (pH 7.4): 6873.65; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 69.06 cm³; (15)Molar Volume: 193.6 cm³; (16)Polarizability: 27.38×10^-24cm³; (17)Surface Tension: 50.1 dyne/cm; (18)Density: 1.17 g/cm³; (19)Flash Point: 216.6 °C; (20)Enthalpy of Vaporization: 64.11 kJ/mol; (21)Boiling Point: 391.5 °C at 760 mmHg; (22)Vapour Pressure: 2.46E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc2cccc(c1ccc(SC)cc1)c2
(2)InChI: InChI=1/C14H12OS/c1-16-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15/h2-10H,1H3
(3)InChIKey: ASQLNFOWAVDPFB-UHFFFAOYAD

Product Name

4'-METHYLSULFANYL-BIPHENYL-3-CARBALDEHYDE

[1,1'-Biphenyl]-3-carboxaldehyde,4'-(methylthio)- Specification

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