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7072-00-6 molecular structure
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10-methylanthracene-9-carbaldehyde

ChemBase ID: 111991
Molecular Formular: C16H12O
Molecular Mass: 220.26588
Monoisotopic Mass: 220.088815
SMILES and InChIs

SMILES:
Cc1c2ccccc2c(C=O)c2c1cccc2
Canonical SMILES:
O=Cc1c2ccccc2c(c2c1cccc2)C
InChI:
InChI=1S/C16H12O/c1-11-12-6-2-4-8-14(12)16(10-17)15-9-5-3-7-13(11)15/h2-10H,1H3
InChIKey:
KVWSVUPNZVIFBN-UHFFFAOYSA-N

Cite this record

CBID:111991 http://www.chembase.cn/molecule-111991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-methylanthracene-9-carbaldehyde
IUPAC Traditional name
10-methylanthracene-9-carbaldehyde
Synonyms
9-METHYL-10-ANTHRALDEHYDE
10-Methylanthracene-9-carboxaldehyde
10-甲基蒽-9-甲醛
CAS Number
7072-00-6
EC Number
230-366-9
MDL Number
MFCD00001256
PubChem SID
24896785
162096820
PubChem CID
81519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.178123  LogD (pH = 7.4) 4.178123 
Log P 4.178123  Molar Refractivity 70.5836 cm3
Polarizability 29.25478 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169-171.5 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C16H12O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05222090 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M29657 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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