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7350-72-3 molecular structure
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(1R,8S)-11-(propan-2-ylidene)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

ChemBase ID: 137676
Molecular Formular: C14H14
Molecular Mass: 182.26096
Monoisotopic Mass: 182.10955045
SMILES and InChIs

SMILES:
CC(=C1[C@@H]2C=C[C@H]1c1c2cccc1)C
Canonical SMILES:
CC(=C1[C@@H]2C=C[C@H]1c1c2cccc1)C
InChI:
InChI=1S/C14H14/c1-9(2)14-12-7-8-13(14)11-6-4-3-5-10(11)12/h3-8,12-13H,1-2H3/t12-,13+
InChIKey:
RRINDAPCHOTJQK-BETUJISGSA-N

Cite this record

CBID:137676 http://www.chembase.cn/molecule-137676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,8S)-11-(propan-2-ylidene)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
IUPAC Traditional name
(1R,8S)-11-(propan-2-ylidene)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
Synonyms
1,4-Dihydro-9-isopropylidene-1,4-methanonaphthalene
1,4-二氢-9-异亚丙基-1,4-亚甲基萘
CAS Number
7350-72-3
MDL Number
MFCD00216595
PubChem SID
162231938
PubChem CID
12259287

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
432016 external link Add to cart Please log in.
Data Source Data ID
PubChem 12259287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2986915  LogD (pH = 7.4) 3.2986915 
Log P 3.2986915  Molar Refractivity 61.6324 cm3
Polarizability 23.211647 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-93 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C14H14 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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