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| CAS No.: | 101080-58-4 |
|---|---|
| Name: | 2-CHLORO-6-METHYLBENZAMIDE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H8ClNO |
| Molecular Weight: | 169.611 |
| Synonyms: | o-Toluamide,6-chloro- (6CI); |
| EINECS: | -0 |
| Density: | 1.243 g/cm3 |
| Melting Point: | 164-166 °C |
| Boiling Point: | 253.2 °C at 760 mmHg |
| Flash Point: | 106.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 22-24/25 |
| PSA: | 43.09000 |
| LogP: | 2.44760 |
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- Total:26 Page 1 of 1 1
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Specification
The Benzamide,2-chloro-6-methyl-, with its CAS registry number 101080-58-4, has the IUPAC name of 2-chloro-6-methylbenzamide. And it has the molecular formula of C8H8ClNO and the molecular weight of 169.61. And it belongs to the product categories which include Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Besides, it is irritant which may cause inflammation to the skin or other mucous membranes. In addition, when you are using it, you should be careful. Do not breathe dust and avoid contacting with skin and eyes while dealing with it. Being stable in normal temperature and pressure, it should be kept sealed in the dry and well-ventilated place, away from the strong oxidizer.
The characteristics of Benzamide,2-chloro-6-methyl- are as follows: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 6.71; (6)ACD/BCF (pH 7.4): 6.71; (7)ACD/KOC (pH 5.5): 136; (8)ACD/KOC (pH 7.4): 136; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 44.9 cm3; (15)Molar Volume: 136.3 cm3; (16)Polarizability: 17.8×10-24cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.243 g/cm3; (19)Flash Point: 106.9 °C; (20)Enthalpy of Vaporization: 49.06 kJ/mol; (21)Boiling Point: 253.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0185 mmHg at 25°C; (23)Exact Mass: 169.029442; (24)MonoIsotopic Mass: 169.029442; (25)Topological Polar Surface Area: 43.1; (26)Heavy Atom Count: 11; (27)Complexity: 160; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 1; (30)Feature 3D Donor Count: 1; (31)Feature 3D Ring Count: 1.
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC1=C(C(=CC=C1)Cl)C(=O)N
(2)InChI: InChI=1S/C8H8ClNO/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H2,10,11)
(3)InChIKey: ODGRDDQOHGVCHQ-UHFFFAOYSA-N