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2198-54-1

Basic Information
CAS No.: 2198-54-1
Name: 3',4'-DIMETHYLACETANILIDE
Article Data: 49
Molecular Structure:
Molecular Structure of 2198-54-1 (3',4'-DIMETHYLACETANILIDE)
Formula: C10H13NO
Molecular Weight: 163.219
Synonyms: 3',4'-Acetoxylidide(6CI,7CI,8CI);3',4'-Dimethylacetanilide;N-(3,4-Dimethylphenyl)acetamide;NSC25232;
EINECS: 218-597-3
Density: 1.052g/cm3
Melting Point: 96-98°C
Boiling Point: 314.5 °C at 760 mmHg
Flash Point: 183.6 °C
Hazard Symbols: R22:Harmful if swallowed.;
Risk Codes: 22
Safety: 22-36/37
PSA: 29.10000
LogP: 2.33480
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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.