4-Methoxy-3-nitrobenzylthioacetic acid supplier

Name
(4-METHOXY-3-NITROBENZYL)THIO]ACETIC ACID
EINECS
CAS No. 22216-44-0
Article Data10
CAS DataBase
Density 1.404 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₁NO₅S
Boiling Point 470.2 °C at 760 mmHg
Molecular Weight 257.267
Flash Point 238.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, [(4-methoxy-3-nitrobenzyl)thio]- (8CI);Acetic acid,[[(4-methoxy-3-nitrophenyl)methyl]thio]- (9CI);4-Methoxy-3-nitrobenzylthioacetic acid;2-[[(4-Methoxy-3-nitrophenyl)methyl]thio]acetic acid;
PSA 117.65000
LogP 2.44440

4-Methoxy-3-nitrobenzylthioacetic acid Specification

The systematic name of 4-Methoxy-3-nitrobenzylthioacetic acid is 2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]acetic acid. With the CAS registry number 22216-44-0, it is also named as Acetic acid,2-[[(4-methoxy-3-nitrophenyl)methyl]thio]-. In addition, its molecular formula is C₁₀H₁₁NO₅S and its molecular weight is 257.26.

The other characteristics of 4-Methoxy-3-nitrobenzylthioacetic acid can be summarized as: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 117.65 Å²; (7)Index of Refraction: 1.606; (8)Molar Refractivity: 63.22 cm³; (9)Molar Volume: 183.1 cm³; (10)Polarizability: 25.06×10^-24cm³; (11)Surface Tension: 59.2 dyne/cm; (12)Density: 1.404 g/cm³; (13)Flash Point: 238.2 °C; (14)Enthalpy of Vaporization: 77.2 kJ/mol; (15)Boiling Point: 470.2 °C at 760 mmHg; (16)Vapour Pressure: 1.2E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: COc1ccc(cc1[N+](=O)[O-])CSCC(=O)O
(2)InChI: InChI=1/C10H11NO5S/c1-16-9-3-2-7(4-8(9)11(14)15)5-17-6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
(3)InChIKey: YKRCQUVMNDWKPL-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H11NO5S/c1-16-9-3-2-7(4-8(9)11(14)15)5-17-6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
(5)Std. InChIKey: YKRCQUVMNDWKPL-UHFFFAOYSA-N

Product Name

(4-METHOXY-3-NITROBENZYL)THIO]ACETIC ACID

4-Methoxy-3-nitrobenzylthioacetic acid Specification

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