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CAS No.: | 175278-53-2 |
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Name: | 4-[(2-FURYLMETHYL)THIO]-3-NITROBENZALDEHYDE |
Molecular Structure: | |
Formula: | C12H9NO4S |
Molecular Weight: | 263.27 |
Synonyms: | 4-[(2-FURYLMETHYL)SULFANYL]-3-NITROBENZENECARBALDEHYDE;4-[(2-FURYLMETHYL)THIO]-3-NITROBENZALDEHYDE;4-[(Fur-2-ylmethyl)thio]-3-nitrobenzaldehyde |
Density: | 1.4 g/cm3 |
Melting Point: | 153-154°C |
Boiling Point: | 413.4 °C at 760 mmHg |
Flash Point: | 203.8 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 101.33000 |
LogP: | 3.81580 |
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This chemical is called Benzaldehyde, 4-[(2-furanylmethyl)thio]-3-nitro-, and its systematic name is 4-[(furan-2-ylmethyl)sulfanyl]-3-nitrobenzaldehyde. With the molecular formula of C12H9NO4S, its molecular weight is 263.27. The CAS registry number of this chemical is 175278-53-2.
Other characteristics of the Benzaldehyde, 4-[(2-furanylmethyl)thio]-3-nitro- can be summarised as followings: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 101.33 Å2; (7)Index of Refraction: 1.638; (8)Molar Refractivity: 67.59 cm3; (9)Molar Volume: 187.9 cm3; (10)Polarizability: 26.79×10-24cm3; (11)Surface Tension: 62.9 dyne/cm; (12)Density: 1.4 g/cm3; (13)Flash Point: 203.8 °C; (14)Enthalpy of Vaporization: 66.61 kJ/mol; (15)Boiling Point: 413.4 °C at 760 mmHg; (16)Vapour Pressure: 4.83E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c2c(SCc1occc1)ccc(C=O)c2
2.InChI: InChI=1/C12H9NO4S/c14-7-9-3-4-12(11(6-9)13(15)16)18-8-10-2-1-5-17-10/h1-7H,8H2
3.InChIKey: XJZUTZDAIMVSAR-UHFFFAOYAZ