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| CAS No.: | 108-41-8 |
|---|---|
| Name: | 3-Chlorotoluene |
| Molecular Structure: | |
|
|
|
| Formula: | C7H7Cl |
| Molecular Weight: | 126.586 |
| Synonyms: | Toluene,m-chloro- (8CI);1-Methyl-3-chlorobenzene;3-Chloro-1-methylbenzene;3-Methylchlorobenzene;m-Chlorotoluene;m-Methylchlorobenzene;m-Tolyl chloride;3-Chlorotoluene; |
| EINECS: | 203-580-5 |
| Density: | 1.076 g/cm3 |
| Melting Point: | -48 °C |
| Boiling Point: | 159.75 °C at 760 mmHg |
| Flash Point: | 50.556 °C |
| Solubility: | slightly soluble in Water |
| Appearance: | colorless transparent liquid |
| Hazard Symbols: |
 Xn, N
|
| Risk Codes: | 20-51/53 |
| Safety: | 24/25-61 |
| Transport Information: | UN 2238 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.64840 |
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Standards and Recommendations
Specification
The 3-Chlorotoluene, with the CAS registry number 108-41-8, is also known as 3-Methylchlorobenzene. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Halogen Toluene; Chlorine Compounds; Aryl; C7; Halogenated Hydrocarbons; Alpha Sort; C; CAlphabetic; CH; Pesticides & Metabolites. Its EINECS registry number is 203-580-5. This chemical's molecular formula is C7H7Cl and molecular weight is 126.58. What's more, its IUPAC name and systematic name are the same which is called 1-Chloro-3-methylbenzene.
Physical properties about 3-Chlorotoluene: (1)ACD/LogP: 3.273; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.27; (4)ACD/LogD (pH 7.4): 3.27; (5)ACD/BCF (pH 5.5): 181.05; (6)ACD/BCF (pH 7.4): 181.05; (7)ACD/KOC (pH 5.5): 1437.96; (8)ACD/KOC (pH 7.4): 1437.96; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 35.973 cm3; (15)Molar Volume: 117.659 cm3; (16)Polarizability: 14.261×10-24cm3; (17)Surface Tension: 32.44 dyne/cm; (18)Density: 1.076 g/cm3; (19)Flash Point: 50.556 °C; (20)Enthalpy of Vaporization: 38.006 kJ/mol; (21)Boiling Point: 159.75 °C at 760 mmHg; (22)Vapour Pressure: 3.20 mmHg at 25°C; (23)Melting point: -48 °C.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. In addition, it may cause damage to health by inhalation. Therefore, you should avoid releasing to the environment and avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(Cl)ccc1
(2) InChI: InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
(3) InChIKey: OSOUNOBYRMOXQQ-UHFFFAOYSA-N