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496-14-0 molecular structure
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1,3-dihydro-2-benzofuran

ChemBase ID: 82197
Molecular Formular: C8H8O
Molecular Mass: 120.14852
Monoisotopic Mass: 120.05751488
SMILES and InChIs

SMILES:
O1Cc2ccccc2C1
Canonical SMILES:
O1Cc2c(C1)cccc2
InChI:
InChI=1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2
InChIKey:
SFLGSKRGOWRGBR-UHFFFAOYSA-N

Cite this record

CBID:82197 http://www.chembase.cn/molecule-82197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dihydro-2-benzofuran
IUPAC Traditional name
phthalan
Synonyms
1,3-Dihydrobenzo[c]furan
1,3-Dihydroisobenzofuran
1,3-Dihydro-2-benzofuran
o-Xylylene oxide
Phthalan
Phthalane
1,3-Dihydroisobenzofuran
二氢异苯并呋喃
1,3-二氢异苯并呋喃
CAS Number
496-14-0
EC Number
207-815-2
MDL Number
MFCD00005932
Beilstein Number
111932
PubChem SID
24850604
162069316
PubChem CID
10327
Wikipedia Title
Phthalane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6002499  LogD (pH = 7.4) 1.6002499 
Log P 1.6002499  Molar Refractivity 36.1797 cm3
Polarizability 13.970074 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
192 °C(lit.) expand Show data source
192°C expand Show data source
Flash Point
145.4 °F expand Show data source
63 °C expand Show data source
63°C(145°F) expand Show data source
Density
1.094 expand Show data source
1.098 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5460 expand Show data source
n20/D 1.546(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H8O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 176877 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Treatment of phthalan with excess Li metal in the presence of 4,4'-Di-tert-butylbiphenyl, B21470, results in opening of the furan ring. Sequential introduction of two different electrophiles can be effected in the resulting bis-benzylic species, consequently phthalan can be regarded as an o-xylene dianion synthon. This approach provides a convenient access to diols and hydroxy acids which can be readily dehydrated to benzo-fused 6- or 7-membered cyclic ethers or lactones: Tetrahedron, 51, 3351 (1995); see also: J. Org. Chem., 61, 4913 (1996); Tetrahedron Lett., 39, 7759 (1998).
  • • For use in synthesis of nine-membered cyclic dione ethers, see: Synlett, 909 (1993).
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PATENTS

PATENTS

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INTERNET

INTERNET

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