CAS No.1126-46-1,METHYL 4-CHLOROBENZOATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1126-46-1
Name:	METHYL 4-CHLOROBENZOATE
Article Data:	364

Formula:	C₈H₇ClO₂
Molecular Weight:	170.595
Synonyms:	Benzoicacid, p-chloro-, methyl ester (6CI,7CI,8CI);4-(Methoxycarbonyl)chlorobenzene;4-Carbomethoxyphenyl chloride;4-Chlorobenzoic acid methyl ester;5-Chloro-2-benzoic acid methyl ester;Methylp-chlorobenzoate;NSC 8366;p-Chlorobenzoic acid methyl ester;
EINECS:	214-420-9
Density:	1.225 g/cm³
Melting Point:	42-44 °C(lit.)
Boiling Point:	219.4 °C at 760 mmHg
Flash Point:	106.667 °C
Appearance:	colourless to white crystals
Risk Codes:	36/37/38
Safety:	24/25
PSA:	26.30000
LogP:	2.12660

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Specification

The Benzoic acid,4-chloro-, methyl ester is an organic compound with the formula C₈H₇ClO₂. The IUPAC name of this chemical is methyl 4-chlorobenzoate. With the CAS registry number 1126-46-1, it is also named as Methyl p-chlorobenzoate. The product's categories are Blocks; Carboxes; Aromatic Esters; Benzoic Acid; Acids & Esters; Chlorine Compounds; C8 to C9; Carbonyl Compounds; Esters. Besides, it should be stored in a closed cool and dry place.

Physical properties about Benzoic acid,4-chloro-, methyl ester are: (1)ACD/LogP: 2.76; (2)ACD/LogD (pH 5.5): 2.76; (3)ACD/LogD (pH 7.4): 2.76; (4)ACD/BCF (pH 5.5): 73.85; (5)ACD/BCF (pH 7.4): 73.85; (6)ACD/KOC (pH 5.5): 756.82; (7)ACD/KOC (pH 7.4): 756.82; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.528; (12)Molar Refractivity: 42.92 cm³; (13)Molar Volume: 139.2 cm³; (14)Polarizability: 17.01×10^-24cm³; (15)Surface Tension: 38.9 dyne/cm; (16)Density: 1.224 g/cm³; (17)Flash Point: 106.7 °C; (18)Enthalpy of Vaporization: 45.58 kJ/mol; (19)Boiling Point: 219.4 °C at 760 mmHg; (20)Vapour Pressure: 0.12 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-chloro-benzoyl chloride and methanol. This reaction will need reagents Et₃N, 4-dimethylaminopyridine and solvent CHCl₃. The reaction time is 5 hours by heating.

Uses of Benzoic acid,4-chloro-, methyl ester: it can be used to produce 4-chloro-N,N-diisopropyl-benzamide at temperature of 0 °C. It will need reagent n-BuLi and solvents diethyl ether, hexane with reaction time of 2 hours. The yield is about 38%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, Avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(Cl)cc1
(2)InChI: InChI=1/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
(3)InChIKey: LXNFVVDCCWUUKC-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
(5)Std. InChIKey: LXNFVVDCCWUUKC-UHFFFAOYSA-N