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3',4'-Dimethylacetanilide

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Name

3',4'-Dimethylacetanilide

EINECS 218-597-3
CAS No. 2198-54-1 Density 1.052g/cm3
PSA 29.10000 LogP 2.33480
Solubility N/A Melting Point 96-98°C
Formula C10H13NO Boiling Point 314.5 °C at 760 mmHg
Molecular Weight 163.219 Flash Point 183.6 °C
Transport Information N/A Appearance N/A
Safety 22-36/37 Risk Codes 22
Molecular Structure Molecular Structure of 2198-54-1 (3',4'-DIMETHYLACETANILIDE) Hazard Symbols R22:Harmful if swallowed.;
Synonyms

3',4'-Acetoxylidide(6CI,7CI,8CI);3',4'-Dimethylacetanilide;N-(3,4-Dimethylphenyl)acetamide;NSC25232;

Article Data 49

3',4'-Dimethylacetanilide Specification

The 3',4'-Acetoxylidide, with CAS registry number 2198-54-1, has the systematic name of N-(3,4-dimethylphenyl)acetamide. And its IUPAC name is the same one. Its classification code is Tumor data. This chemical is harmful if swallowed. When use it, do not breathe dust and wear suitable protective clothing and gloves.

Physical properties of 3',4'-Acetoxylidide: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.59; (6)ACD/BCF (pH 7.4): 19.59; (7)ACD/KOC (pH 5.5): 292.69; (8)ACD/KOC (pH 7.4): 292.71; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 50.17 cm3; (15)Molar Volume: 155 cm3; (16)Polarizability: 19.89×10-24cm3; (17)Surface Tension: 38.5 dyne/cm; (18)Enthalpy of Vaporization: 55.56 kJ/mol; (19)Vapour Pressure: 0.000465 mmHg at 25°C.

Uses of 3',4'-Acetoxylidide: it can be used to produce acetic acid-(2-bromo-4,5-dimethyl-anilide). This reaction will need reagents acetic acid, bromine.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cc(c(cc1)C)C)C
(2)InChI: InChI=1/C10H13NO/c1-7-4-5-10(6-8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12)
(3)InChIKey: UAOIEEWQVAXCFY-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C10H13NO/c1-7-4-5-10(6-8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12)
(5)Std. InChIKey: UAOIEEWQVAXCFY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1030mg/kg (1030mg/kg)   Toxicology and Applied Pharmacology. Vol. 19, Pg. 20, 1971.

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