CAS No.5307-99-3,7,7-DICHLOROBICYCLO[3.2.0]HEPT-2-EN-6-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5307-99-3
Name:	7,7-DICHLOROBICYCLO[3.2.0]HEPT-2-EN-6-ONE
Article Data:	38

Formula:	C₇H₆Cl₂O
Molecular Weight:	177.03
Synonyms:	Dichlorobicycloheptenone;
EINECS:	226-165-0
Density:	1.44g/cm³
Boiling Point:	274.8 °C at 760 mmHg
Flash Point:	114.1 °C
Appearance:	clear brown liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	17.07000
LogP:	1.93530

Synthetic route

: 4342-33-0
tributyl(trichloroacetoxy)stannane

: 542-92-7
cyclopenta-1,3-diene

A: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

B: 1461-22-9
tributyltin chloride

C: 791-28-6
Triphenylphosphine oxide

Conditions

Conditions	Yield
With triphenylphosphine	A 30% B 90% C 92%
With P(C6H5)3	A 30% B 90% C 92%

...Expand

: 79-36-7
dichloroacethyl chloride

: 542-92-7
cyclopenta-1,3-diene

: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Conditions

Conditions	Yield
With triethylamine In pentane for 4h; Heating;	88%
With triethylamine In hexane; n-heptane at 20℃;	86%
With triethylamine In hexane at 20℃;	85%

: 20618-08-0
β,β-dichloroacryloyl chloride

: 542-92-7
cyclopenta-1,3-diene

: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Conditions

Conditions	Yield
With triethylamine In hexane at 26 - 30℃; for 9h;	85%

: 4591-28-0
dichloroketene

: 542-92-7
cyclopenta-1,3-diene

: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Conditions

Conditions	Yield
With triethylamine In pentane	79%

: 542-92-7
cyclopenta-1,3-diene

: 76-02-8
Trichloroacetyl chloride

: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Conditions

Conditions	Yield
With zinc In diethyl ether at 0℃; for 1h;	61%

: 78133-61-6
7,7-dichloro-2,4-exo-bis(trimethylsilyl)bicyclo<3.2.0>hept-2-en-6-one

: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Conditions

Conditions	Yield
With sulfuric acid In methanol for 18h; Ambient temperature;	37%

: 25436-07-1
trimethylsilyl trichloroacetate

: 542-92-7
cyclopenta-1,3-diene

: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Conditions

Conditions	Yield
With triphenylphosphine

: 33630-76-1
5,5-bis(trimethylsilyl)cyclopentadiene

: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 72 percent / triethylamine / hexane / 1.) ice-cooling, 2 h, 2.) 0 - 5 deg C, 12 h 2: 37 percent / conc. H2SO4 / methanol / 18 h / Ambient temperature View Scheme

: 77-73-6, 933-60-8, 1755-01-7
bi(cyclopentadiene)

: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 200 °C 2: triethylamine / pentane View Scheme

: 77-73-6, 933-60-8, 1755-01-7, 13257-74-4, 25850-35-5, 57429-84-2, 109428-68-4
dicyclopentadiene

: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Heating 2: triethylamine / n-heptane; hexane / 20 °C View Scheme

Raw Materials

4342-33-0

76-02-8

20618-08-0

542-92-7

25436-07-1

79-36-7

Downstream Products

533-75-5

Total:31 Page 1 of 1 1

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Specification

The Bicyclo[3.2.0]hept-2-en-6-one,7,7-dichloro-, with the CAS registry number 5307-99-3, is also known as Dichlorobicycloheptenone. Its EINECS registry number is 226-165-0. This chemical's molecular formula is C₇H₆Cl₂O and molecular weight is 177.0279. What's more, its systematic name is called 7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one. Its appearance is clear brown liquid.

Physical properties about this chemical are: (1)ACD/LogP: 0.56; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.56; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 1.56; (6)ACD/BCF (pH 7.4): 1.56; (7)ACD/KOC (pH 5.5): 47.86; (8)ACD/KOC (pH 7.4): 47.86; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 40.02 cm³; (15)Molar Volume: 122.2 cm³; (16)Surface Tension: 43.6 dyne/cm; (17)Density: 1.44 g/cm³; (18)Flash Point: 114.1 °C; (19)Enthalpy of Vaporization: 51.32 kJ/mol; (20)Boiling Point: 274.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0053 mmHg at 25 °C.

Preparation of Bicyclo[3.2.0]hept-2-en-6-one,7,7-dichloro-: this chemical can be prepared by Cyclopenta-1,3-diene and 3,3-Dichloro-acryloyl chloride.

This reaction needs reagent Et₃N and solvent Hexane at teperature of 26–30 °C. The reaction time is 9 hours. The yield is 85%.

Uses of Bicyclo[3.2.0]hept-2-en-6-one,7,7-dichloro-: it is used to produce other chemicals. For example, it is used to produce Bicyclo[3.2.0]hept-2-en-6-one.

The reaction occurs with reagent Zn and solvent Acetic acid. The yield is 81%.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: ClC1(Cl)C(=O)C2C/C=C\C12
(2) InChI: InChI=1/C7H6Cl2O/c8-7(9)5-3-1-2-4(5)6(7)10/h1,3-5H,2H2
(3) InChIKey: JBPBARAOHIDZPU-UHFFFAOYAS