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963-89-3 molecular structure
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2,12-dimethyl-5-azatetraphene

ChemBase ID: 150416
Molecular Formular: C19H15N
Molecular Mass: 257.3291
Monoisotopic Mass: 257.12044949
SMILES and InChIs

SMILES:
Cc1ccc2c(c1)c(c1ccc3ccccc3c1n2)C
Canonical SMILES:
Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1
InChI:
InChI=1S/C19H15N/c1-12-7-10-18-17(11-12)13(2)15-9-8-14-5-3-4-6-16(14)19(15)20-18/h3-11H,1-2H3
InChIKey:
HEFJMRLDXHSXEP-UHFFFAOYSA-N

Cite this record

CBID:150416 http://www.chembase.cn/molecule-150416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,12-dimethyl-5-azatetraphene
IUPAC Traditional name
7,9-dimethylbenz(C)acridine
Synonyms
7,9-Dimethylbenz[c]acridine
7,9-二甲基苯并吖啶
CAS Number
963-89-3
MDL Number
MFCD00192074
PubChem SID
162244577
24864082
PubChem CID
13757

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
386332 external link Add to cart Please log in.
Data Source Data ID
PubChem 13757 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8383093  LogD (pH = 7.4) 5.5004053 
Log P 5.5225472  Molar Refractivity 82.5901 cm3
Polarizability 35.955204 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-161 °C(lit.) expand Show data source
Boiling Point
300 °C/10 mmHg(lit.) expand Show data source
RTECS
CU3480000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-20/21/22-36/37/38 expand Show data source
Safety Statements
53-22-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335-H350 expand Show data source
GHS Precautionary statements
P201-P261-P280-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C19H15N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 386332 external link
Packaging
10 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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