Acetic acid,2-[(4-nitrophenyl)thio]- supplier

Name
2-[(4-NITROPHENYL)SULFANYL]ACETIC ACID
EINECS
CAS No. 3406-75-5
Article Data18
CAS DataBase
Density 1.48 g/cm³
Solubility
Melting Point 155-157 ºC
Formula C₈H₇NO₄S
Boiling Point 417.2 °C at 760 mmHg
Molecular Weight 213.214
Flash Point 206.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Aceticacid, [(4-nitrophenyl)thio]- (9CI);Acetic acid, [(p-nitrophenyl)thio]-(6CI,7CI,8CI);2-(4-Nitrophenylthio)acetic acid;NSC 51445;S-(p-Nitrophenyl)mercaptoacetic acid;[(4-Nitrophenyl)thio]acetic acid;[(4-Nitrophenyl)sulfanyl]acetic acid;
PSA 108.42000
LogP 2.29470

Acetic acid,2-[(4-nitrophenyl)thio]- Specification

The Acetic acid,2-[(4-nitrophenyl)thio]-, with the CAS registry number 3406-75-5, is also known as [(4-Nitrophenyl)sulfanyl]acetic acid. This chemical's molecular formula is C₈H₇NO₄S and molecular weight is 213.21. What's more, its IUPAC name is 2-(4-nitrophenyl)sulfanylacetic acid.

Physical properties of Acetic acid,2-[(4-nitrophenyl)thio]- are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.26; (4)ACD/LogD (pH 7.4): -1.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1.85; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 97.42 Å²; (12)Index of Refraction: 1.639; (13)Molar Refractivity: 51.7 cm³; (14)Molar Volume: 143.6 cm³; (15)Polarizability: 20.49×10^-24cm³; (16)Surface Tension: 69.9 dyne/cm; (17)Density: 1.48 g/cm³; (18)Flash Point: 206.1 °C; (19)Enthalpy of Vaporization: 70.69 kJ/mol; (20)Boiling Point: 417.2 °C at 760 mmHg; (21)Vapour Pressure: 1.05E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by mercaptoacetic acid, 1-chloro-4-nitro-benzene by heating. This reaction will need reagent NaOH and solvent H₂O with the reaction time of 8 hours. The yield is about 90%.

Uses of Acetic acid,2-[(4-nitrophenyl)thio]-: it can be used to produce 3-benzyl-2-methylimino-thiazolidin-5-one at the temperature of 20 °C. This reaction will need reagent 30% aq. H₂O₂and solvent acetic acid with the reaction time of 3 hours. The yield is about 63%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])SCC(=O)O
(2)InChI: InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
(3)InChIKey: AMSJBNMFXXARTQ-UHFFFAOYSA-N

Product Name

2-[(4-NITROPHENYL)SULFANYL]ACETIC ACID

Acetic acid,2-[(4-nitrophenyl)thio]- Specification

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