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41014-20-4 molecular structure
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4-(bromomethyl)naphthalene-1-carbonitrile

ChemBase ID: 797956
Molecular Formular: C12H8BrN
Molecular Mass: 246.10262
Monoisotopic Mass: 244.98401126
SMILES and InChIs

SMILES:
c1cc2c(cc1)c(ccc2C#N)CBr
Canonical SMILES:
BrCc1ccc(c2c1cccc2)C#N
InChI:
InChI=1S/C12H8BrN/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H,7H2
InChIKey:
MFUZJLPIGYIBSM-UHFFFAOYSA-N

Cite this record

CBID:797956 http://www.chembase.cn/molecule-797956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)naphthalene-1-carbonitrile
IUPAC Traditional name
4-(bromomethyl)naphthalene-1-carbonitrile
Synonyms
4-Bromomethyl-naphthalene-1-carbonitrile
CAS Number
41014-20-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10124 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10124 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.591556  LogD (pH = 7.4) 3.591556 
Log P 3.591556  Molar Refractivity 61.0802 cm3
Polarizability 24.059998 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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