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2,3,4,8B-TETRAHYDRO-1AH-1-OXA-BENZO[A]CYCLOPROPA[C]CYCLOHEPTENE structure

2,3,4,8B-TETRAHYDRO-1AH-1-OXA-BENZO[A]CYCLOPROPA[C]CYCLOHEPTENE structure

2,3,4,8B-TETRAHYDRO-1AH-1-OXA-BENZO[A]CYCLOPROPA[C]CYCLOHEPTENE

: Iupac Name：3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene; CAS No.: 4443-71-4; Molecular Weight：160.21238; Modify Date.: 2023-03-12 02:14

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1. Names and Identifiers

: 1.1 Name; 2,3,4,8B-TETRAHYDRO-1AH-1-OXA-BENZO[A]CYCLOPROPA[C]CYCLOHEPTENE; 1.2 Synonyms; 2,3,4,8b-Tetrahydro-1aH-benzo[3,4]cyclohepta[1,2-b]oxirene 2H-Benzo[3,4]cyclohept[1,2-b]oxirene, 1a,3,4,8b-tetrahydro-

1.3 CAS No.: 4443-71-4

1.4 CID: 10898986

1.5 Molecular Formula: C11H12O (isomer)

1.6 Inchi: InChI=1S/C11H12O/c1-2-6-9-8(4-1)5-3-7-10-11(9)12-10/h1-2,4,6,10-11H,3,5,7H2

1.7 InChIkey: OHWMCUHFWPORRH-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CC2C(O2)C3=CC=CC=C3C1

1.9 Isomers Smiles: C1CC2C(O2)C3=CC=CC=C3C1

2. Properties

2.1 Density: 1.114±0.06 g/cm3(Predicted)

2.1 Boiling point: 70-72 °C(Press: 0.2 Torr)

2.1 Refractive index: 1.572 (Predicted)

2.1 Flash Point: 112.0±14.9 °C (Predicted)

2.1 Precise Quality: 160.08900

2.1 PSA: 12.53000

2.1 logP: 2.46280

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data

Molecular Weight: 160.21238g/mol
Molecular Formula: C₁₁H₁₂O
Compound Is Canonicalized: True
XLogP3-AA: 2.2
Exact Mass: 160.088815002
Monoisotopic Mass: 160.088815002
Complexity: 178
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 12.5
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAABgASAAABAAAAGgAAAAAADBSgmAIwAIAABACAAiBCAAACAAAgAAAIiAAACIgIJiKAMRiCMAAkwAEIqAeAwPAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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2,3,4,8B-TETRAHYDRO-1AH-1-OXA-BENZO[A]CYCLOPROPA[C]CYCLOHEPTENE

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Time: 2019/11/25

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6. Realated Product Infomation

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Directory

1. Names and Identifiers

: 1.1 Name; 1.2 Synonyms; 1.3 CAS No.; 1.4 CID; 1.5 Molecular Formula; 1.6 Inchi; 1.7 InChIkey; 1.8 Canonical Smiles; 1.9 Isomers Smiles

2. Properties

: 2.1 Density; 2.1 Boiling point; 2.1 Refractive index; 2.1 Flash Point; 2.1 Precise Quality; 2.1 PSA; 2.1 logP

4.Computational chemical data

5.Recommended Suppliers