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929000-22-6 molecular structure
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tert-butyl 4-bromonaphthalene-1-carboxylate

ChemBase ID: 92144
Molecular Formular: C15H15BrO2
Molecular Mass: 307.1824
Monoisotopic Mass: 306.02554172
SMILES and InChIs

SMILES:
Brc1ccc(c2ccccc12)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(c1ccc(c2c1cccc2)Br)OC(C)(C)C
InChI:
InChI=1S/C15H15BrO2/c1-15(2,3)18-14(17)12-8-9-13(16)11-7-5-4-6-10(11)12/h4-9H,1-3H3
InChIKey:
JCSZXGTXRLOCHN-UHFFFAOYSA-N

Cite this record

CBID:92144 http://www.chembase.cn/molecule-92144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-bromonaphthalene-1-carboxylate
IUPAC Traditional name
tert-butyl 4-bromonaphthalene-1-carboxylate
Synonyms
tert-Butyl 4-bromonaphthalene-1-carboxylate
1-Bromo-4-(tert-butoxycarbonyl)naphthalene
tert-Butyl 4-bromo-1-naphthoate 96%
CAS Number
929000-22-6
MDL Number
MFCD09258636
PubChem SID
162078842
PubChem CID
26967602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26967602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.788912  LogD (pH = 7.4) 4.788912 
Log P 4.788912  Molar Refractivity 75.9619 cm3
Polarizability 30.451073 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
25-28°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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