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92643-17-9 molecular structure
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2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile

ChemBase ID: 91884
Molecular Formular: C13H10BrNO
Molecular Mass: 276.1286
Monoisotopic Mass: 274.99457595
SMILES and InChIs

SMILES:
Brc1cc2c(cc1)c(c(cc2)OC)CC#N
Canonical SMILES:
N#CCc1c(OC)ccc2c1ccc(c2)Br
InChI:
InChI=1S/C13H10BrNO/c1-16-13-5-2-9-8-10(14)3-4-11(9)12(13)6-7-15/h2-5,8H,6H2,1H3
InChIKey:
GZBQPAVETVFEEX-UHFFFAOYSA-N

Cite this record

CBID:91884 http://www.chembase.cn/molecule-91884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile
IUPAC Traditional name
2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile
Synonyms
6-Bromo-1-(cyanomethyl)-2-methoxynaphthalene
(6-Bromo-2-methoxynaphth-1-yl)acetonitrile 97%
(6-Bromo-2-methoxy-1-naphthyl)acetonitrile
2-(6-bromo-2-methoxy-1-naphthyl)acetonitrile
(6-溴-2-甲氧基-1-萘基)乙腈
CAS Number
92643-17-9
MDL Number
MFCD02180673
PubChem SID
162078582
PubChem CID
712452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 712452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.25347  H Acceptors
H Donor LogD (pH = 5.5) 3.269501 
LogD (pH = 7.4) 3.2695005  Log P 3.269501 
Molar Refractivity 66.8811 cm3 Polarizability 26.545301 Å3
Polar Surface Area 33.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148-149°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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