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30830-55-8 | 1,3-Benzodioxole-5-propanal
CAS No: 30830-55-8 Catalog No: AG0031G5 MDL No:
Product Description
Catalog Number:
AG0031G5
Chemical Name:
1,3-Benzodioxole-5-propanal
CAS Number:
30830-55-8
Molecular Formula:
C10H10O3
Molecular Weight:
178.1846
IUPAC Name:
3-(1,3-benzodioxol-5-yl)propanal
InChI:
InChI=1S/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-6H,1-2,7H2
InChI Key:
IDCKZBGINKOTOL-UHFFFAOYSA-N
SMILES:
O=CCCc1ccc2c(c1)OCO2
EC Number:
250-351-0
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.063g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.187g/mol
Monoisotopic Mass:
178.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| A study of impurities in intermediates and 3,4-methylenedioxymethamphetamine (MDMA) samples produced via reductive amination routes. | Forensic science international 20051220 |
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