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7145-99-5 molecular structure
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5-methyl-2H-1,3-benzodioxole

ChemBase ID: 85675
Molecular Formular: C8H8O2
Molecular Mass: 136.14792
Monoisotopic Mass: 136.0524295
SMILES and InChIs

SMILES:
O1c2c(ccc(c2)C)OC1
Canonical SMILES:
Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H3
InChIKey:
GHPODDMCSOYWNE-UHFFFAOYSA-N

Cite this record

CBID:85675 http://www.chembase.cn/molecule-85675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2H-1,3-benzodioxole
IUPAC Traditional name
1,3-benzodioxole, 5-methyl-
Synonyms
5-methyl-1,3-benzodioxole
5-Methyl-1,3-benzodioxole
3,4-(Methylenedioxy)toluene
5-methyl-2H-1,3-benzodioxole
5-甲基-1,3-苯并二噁茂
3,4-(亚甲二氧基)甲苯
CAS Number
7145-99-5
EC Number
230-453-1
MDL Number
MFCD00005833
PubChem SID
162072791
24857165
PubChem CID
81564

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1099007  LogD (pH = 7.4) 2.1099007 
Log P 2.1099007  Molar Refractivity 36.8661 cm3
Polarizability 14.5546255 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
199-200 °C(lit.) expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
Density
1.135 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.532(lit.) expand Show data source
Hydrophobicity(logP)
2.206 expand Show data source
RTECS
DF4921090 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
22-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H8O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 284548 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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