CAS No.50606-96-7,4-N-HEPTYLBENZOYL CHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	50606-96-7
Name:	4-N-HEPTYLBENZOYL CHLORIDE
Article Data:	13

Formula:	C₁₄H₁₉ClO
Molecular Weight:	238.757
Synonyms:	4-Heptylbenzoylchloride;p-Heptylbenzoyl chloride;4-n-Heptylbenzoyl chloride, 98+%;
EINECS:	256-648-1
Density:	1.032 g/cm³
Boiling Point:	321.5 °C at 760 mmHg
Flash Point:	149.4 °C
Appearance:	Clear colorless to brown-orange liquid
Hazard Symbols:	C
Risk Codes:	34-36/37
Safety:	26-27-28-36/37/39-45
Transport Information:	UN 3265 8/PG 2
PSA:	17.07000
LogP:	4.57850

Total:38 Page 1 of 1 1

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Specification

The CAS register number of Benzoyl chloride,4-heptyl- is 50606-96-7. It also can be called as 4-n-Heptylbenzoyl chloride, 98+% and the IUPAC name about this chemical is 4-heptylbenzoyl chloride. The molecular formula about this chemical is C₁₄H₁₉ClO and the molecular weight is 238.75. It belongs to the following product categories which include Benzoic Acids (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials; Acid Halides; Carbonyl Compounds; Organic Building Blocks and so on.

Physical properties about Benzoyl chloride,4-heptyl- are: (1)ACD/LogP: 5.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.86; (4)ACD/LogD (pH 7.4): 5.86; (5)ACD/BCF (pH 5.5): 16665.49; (6)ACD/BCF (pH 7.4): 16665.49; (7)ACD/KOC (pH 5.5): 36607.01; (8)ACD/KOC (pH 7.4): 36607.01; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 17.07 Å²; (12)Index of Refraction: 1.51; (13)Molar Refractivity: 69.21 cm³; (14)Molar Volume: 231.1 cm³; (15)Polarizability: 27.43x10^-24cm³; (16)Surface Tension: 36 dyne/cm; (17)Density: 1.032 g/cm³; (18)Flash Point: 149.4 °C; (19)Enthalpy of Vaporization: 56.33 kJ/mol; (20)Boiling Point: 321.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000296 mmHg at 25 °C.

Uses of Benzoyl chloride,4-heptyl-: it can be used to produce N-(5-bromo-pyridin-2-yl)-4-heptyl-benzamide with 5-bromo-pyridin-2-ylamine. This reaction will need reagent of pyridine. This reaction needs heating. The yield is about 65%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes and respiratory system. It may destroy living tissue on contact. It can also cause burns. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. If it stains your clothing, take off immediately all contaminated clothing. After contact with skin, wash immediately with plenty of soap-suds. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, you should keep the container tightly sealed in dry, cool places. If you store and use this chemical according the rule, it will not be decomposed. Please ensure that the workshop is well ventilated or equipped with exhaust device.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)c1ccc(cc1)CCCCCCC
(2)InChI: InChI=1/C14H19ClO/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3
(3)InChIKey: WHTFLTOKFXTJGV-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C14H19ClO/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3
(5)Std. InChIKey: WHTFLTOKFXTJGV-UHFFFAOYSA-N