CAS No.87-64-9,2-CHLORO-6-METHYLPHENOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	87-64-9
Name:	2-CHLORO-6-METHYLPHENOL
Article Data:	31

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:	XiXn
Risk Codes:	21/22-36/37/38
Safety:	26-28-36/37/39-23
PSA:	20.23000
LogP:	2.35400

Synthetic route

: 95-48-7
ortho-cresol

A: 1570-64-5
2-methyl-4-chlorophenol

B: 87-64-9
2-chloro-6-methylphenol

Conditions

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

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%

...Expand

: 7530-27-0
4-bromo-2-chloro-6-methyl-phenol

: 87-64-9
2-chloro-6-methylphenol

Conditions

Conditions	Yield
With palladium on activated charcoal; cyclohexane; benzene Hydrogenolyse unter Zusatz von Natriumacetat;

: toluene-4-sulfonic acid-(2-chloro-6-methyl-phenyl ester)

: 87-64-9
2-chloro-6-methylphenol

Conditions

Conditions	Yield
With sodium hydroxide

: 95-48-7
ortho-cresol

: 87-64-9
2-chloro-6-methylphenol

Conditions

Conditions	Yield
With chlorine at 50 - 55℃;
With chlorine at 50 - 55℃;

: 95-48-7
ortho-cresol

A: 1570-65-6
4,6-dichloro-2-methylphenol

B: 87-64-9
2-chloro-6-methylphenol

Conditions

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

Conditions	Yield
With dinitrogen monoxide In water Rate constant; Product distribution; Mechanism; Ambient temperature; Irradiation; reaction with OH or SO4(2-) radicals;

...Expand

barium-<4-hydroxy-3-methyl-benzenesulfonate >: barium-<4-hydroxy-3-methyl-benzenesulfonate >

: 87-64-9
2-chloro-6-methylphenol

Conditions

Conditions	Yield
With water; chlorine Erhitzen des Reaktionsprodukts mit wss. H2SO4;

potassium salt of/the/ 3-chloro-2-oxy-toluene-sulfonic acid-(5): potassium salt of/the/ 3-chloro-2-oxy-toluene-sulfonic acid-(5)

: 87-64-9
2-chloro-6-methylphenol

Conditions

Conditions	Yield
With sulfuric acid at 130℃;

: 7664-93-9
sulfuric acid

: 95-48-7
ortho-cresol

A: 1570-65-6
4,6-dichloro-2-methylphenol

B: 87-64-9
2-chloro-6-methylphenol

Conditions

Conditions	Yield
anschl. Versetzen mit Nitrobenzol und mit rauchender H2SO4, Einleiten von Chlor bei 55grad und Behandeln der wss. Schicht bei 115-180grad;

...Expand

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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.