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42872-83-3 molecular structure
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2-bromo-5-methylbenzonitrile

ChemBase ID: 90734
Molecular Formular: C8H6BrN
Molecular Mass: 196.04394
Monoisotopic Mass: 194.9683612
SMILES and InChIs

SMILES:
N#Cc1cc(ccc1Br)C
Canonical SMILES:
N#Cc1cc(C)ccc1Br
InChI:
InChI=1S/C8H6BrN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
InChIKey:
AKCXJAVATJLYQM-UHFFFAOYSA-N

Cite this record

CBID:90734 http://www.chembase.cn/molecule-90734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-methylbenzonitrile
IUPAC Traditional name
2-bromo-5-methylbenzonitrile
Synonyms
4-Bromo-3-cyanotoluene
6-Bromo-m-tolunitrile
2-Bromo-5-methylbenzonitrile
2-Bromo-5-methylbenzonitrile
2-溴-5-甲基苯甲腈
CAS Number
42872-83-3
MDL Number
MFCD11040281
PubChem SID
162077474
PubChem CID
12557201

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.111516  LogD (pH = 7.4) 3.111516 
Log P 3.111516  Molar Refractivity 44.4436 cm3
Polarizability 16.704586 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-65 °C expand Show data source
61-65°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H6BrN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 697168 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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