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33738-48-6 molecular structure
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4-methylnaphthalene-1-carbaldehyde

ChemBase ID: 7028
Molecular Formular: C12H10O
Molecular Mass: 170.2072
Monoisotopic Mass: 170.07316494
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(ccc2C)C=O
Canonical SMILES:
O=Cc1ccc(c2c1cccc2)C
InChI:
InChI=1S/C12H10O/c1-9-6-7-10(8-13)12-5-3-2-4-11(9)12/h2-8H,1H3
InChIKey:
LANRGTXVAPBSIA-UHFFFAOYSA-N

Cite this record

CBID:7028 http://www.chembase.cn/molecule-7028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylnaphthalene-1-carbaldehyde
IUPAC Traditional name
4-methylnaphthalene-1-carbaldehyde
Synonyms
4-Methyl-1-naphthaldehyde
4-Methyl-1-naphthaldehyde
4-甲基-1-萘醛
CAS Number
33738-48-6
MDL Number
MFCD00060691
PubChem SID
160970335
24874556
PubChem CID
141839

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 141839 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1886463  LogD (pH = 7.4) 3.1886463 
Log P 3.1886463  Molar Refractivity 54.1334 cm3
Polarizability 21.598787 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
31-33°C expand Show data source
32-36 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Storage Warning
IRRITANT 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CH3C10H6CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 526487 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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