Benzaldehyde, 5-nitro-2-[(phenylmethyl)thio]- supplier

Name
2-(BENZYLTHIO)-5-NITROBENZALDEHYDE
EINECS
CAS No. 175278-43-0
Article Data1
CAS DataBase
Density 1.32 g/cm³
Solubility
Melting Point 141-143 °C
Formula C₁₄H₁₁NO₃S
Boiling Point 437.347 °C at 760 mmHg
Molecular Weight 273.31
Flash Point 218.3 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms 2-(Benzylmercapto)-5-nitrobenzaldehyde;2-Benzylthio-5-nitrobenzaldehyde;
PSA 88.19000
LogP 4.22280

Benzaldehyde, 5-nitro-2-[(phenylmethyl)thio]- Specification

This chemical is called Benzaldehyde, 5-nitro-2-[(phenylmethyl)thio]-, and its systematic name is 2-(benzylsulfanyl)-5-nitrobenzaldehyde. With the molecular formula of C₁₄H₁₁NO₃S, its molecular weight is 273.31. The CAS registry number of this chemical is 175278-43-0.

Other characteristics of the Benzaldehyde, 5-nitro-2-[(phenylmethyl)thio]- can be summarised as followings: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 440; (6)ACD/BCF (pH 7.4): 440; (7)ACD/KOC (pH 5.5): 2713; (8)ACD/KOC (pH 7.4): 2713; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 88.19 Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 75.108 cm³; (15)Molar Volume: 205.631 cm³; (16)Polarizability: 29.775×10^-24cm³; (17)Surface Tension: 60.779 dyne/cm; (18)Density: 1.329 g/cm³; (19)Flash Point: 218.3 °C; (20)Enthalpy of Vaporization: 69.395 kJ/mol; (21)Boiling Point: 437.347 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=N(=O)c2ccc(SCc1ccccc1)c(c2)C=O
2.InChI: InChI=1/C14H11NO3S/c16-9-12-8-13(15(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-9H,10H2
3.InChIKey: COWMUQNZNYZPLS-UHFFFAOYAF

Product Name

2-(BENZYLTHIO)-5-NITROBENZALDEHYDE

Benzaldehyde, 5-nitro-2-[(phenylmethyl)thio]- Specification

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