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| CAS No.: | 87-64-9 |
|---|---|
| Name: | 2-CHLORO-6-METHYLPHENOL |
| Molecular Structure: | |
|
|
|
| Formula: | C7H7ClO |
| Molecular Weight: | 142.585 |
| Synonyms: | o-Cresol,6-chloro- (7CI,8CI);2-Chloro-6-methylphenol;2-Methyl-6-chlorophenol;3-Chloro-2-hydroxytoluene;6-Chloro-2-methylphenol;6-Chloro-o-cresol;NSC 2878; |
| EINECS: | 201-760-8 |
| Density: | 1,201 g/cm3 |
| Melting Point: | 130 °C |
| Boiling Point: | 200.4 °C at 760 mmHg |
| Flash Point: | 75°C |
| Solubility: | Soluble in water (24 mg/ml at 25°C). |
| Appearance: | Coloroless to yellow liquid |
| Hazard Symbols: |
 Xi Xn
|
| Risk Codes: | 21/22-36/37/38 |
| Safety: | 26-28-36/37/39-23 |
| PSA: | 20.23000 |
| LogP: | 2.35400 |
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- 90221-55-92-bromo-5-methylbenzaldehyde
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- 886364-50-71-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanone
| Conditions | Yield |
|---|---|
| With oxone; potassium chloride In acetonitrile at 20℃; for 15h; | A 77% B 5% |
| With hydrogenchloride; dihydrogen peroxide; acetic acid In Petroleum ether for 12h; Reflux; | A 47% B 41% |
| With 2,3,4,4,5,6-hexachlorocyclohexa-2,5-dien-1-one In N,N-dimethyl-formamide Product distribution; | A 89.5 (unit not given) B n/a |
- 95-49-8
2-methylchlorobenzene
A
- 59-50-7
4-Chloro-3-methylphenol
B
- 17849-38-6
2-Chlorobenzyl alcohol
C
- 3260-87-5
3-chloro-o-cresol
D
- 615-62-3
3-chloro-4-methylphenol
E
- 608-26-4
2-chloro-m-cresol
F
- 87-64-9
2-chloro-6-methylphenol
| Conditions | Yield |
|---|---|
| With wild type cytochrome P450 CYP102A1 variants RLYF/A330P; oxygen; NADPH Enzymatic reaction; | A 22% B 15% C 22% D n/a E 10% F 28% |
| With wild type cytochrome P450 CYP102A1(P450Bm3); oxygen; NADPH Enzymatic reaction; | A 24% B 25% C 28% D n/a E 7% F 13% |
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; cyclohexane; benzene Hydrogenolyse unter Zusatz von Natriumacetat; |
- 87-64-9
2-chloro-6-methylphenol
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
| Conditions | Yield |
|---|---|
| With chlorine at 50 - 55℃; | |
| With chlorine at 50 - 55℃; |
| Conditions | Yield |
|---|---|
| With sulfuric acid Reaktion ueber mehrere Stufen; |
- 108-41-8
1-chloro-3-methylbenzene
A
- 1570-64-5
2-methyl-4-chlorophenol
B
- 6640-27-3
2-chloro-p-cresol
C
- 873-63-2
m-chlorobenzyl alcohol
D
- 87-64-9
2-chloro-6-methylphenol
| Conditions | Yield |
|---|---|
| With dinitrogen monoxide In water Rate constant; Product distribution; Mechanism; Ambient temperature; Irradiation; reaction with OH or SO4(2-) radicals; |
- 87-64-9
2-chloro-6-methylphenol
| Conditions | Yield |
|---|---|
| With water; chlorine Erhitzen des Reaktionsprodukts mit wss. H2SO4; |
- 87-64-9
2-chloro-6-methylphenol
| Conditions | Yield |
|---|---|
| With sulfuric acid at 130℃; |
- Total:34 Page 1 of 1 1
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Specification
The 2-Chloro-6-methylphenol with the cas number 87-64-9 is also called 3-Chloro-2-hydroxytoluene. Its EINECS registry number is 201-760-8. The molecular formula is C7H7ClO. This chemical belongs to the following product categories: (1)Phenol&Thiophenol&Mercaptan; (2)Chlorine Compounds; (3)Phenols. It is coloroless to yellow liquid.
The properties of the chemical are: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 46.62; (6)ACD/BCF (pH 7.4): 45.01; (7)ACD/KOC (pH 5.5): 544.41; (8)ACD/KOC (pH 7.4): 525.58; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 37.85 cm3; (15)Molar Volume: 116 cm3; (16)Polarizability: 15×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Enthalpy of Vaporization: 45.44 kJ/mol ; (19)Vapour Pressure: 0.229 mmHg at 25°C.
Uses: This chemical can react with 1,3,5,7-tetraaza-adamantane, to product 3-Chloro-4-hydroxy-5-methylbenzaldehyde. This reaction needs reagent trifluoroacetic acid at heating condition. The yield is 62%.
When you are using this chemical, please be cautious about it as the following: (1)Harmful by inhalation and in contact with skin; (2)Irritating to eyes, respiratory system and skin; (3)Do not breathe dust; (4)Do not breathe vapour; (5)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (6)Wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(c1O)C
(2)InChI: InChI=1/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3
(3)InChIKey: YPNZJHFXFVLXSE-UHFFFAOYAC
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 710mg/kg (710mg/kg) | Pharmazie. Vol. 32, Pg. 171, 1977. |