4-Hydroxy-3-methylsalicylaldehyde - CAS 6248-20-0
Catalog: |
BB031614 |
Product Name: |
4-Hydroxy-3-methylsalicylaldehyde |
CAS: |
6248-20-0 |
Synonyms: |
2,4-dihydroxy-3-methylbenzaldehyde; 2,4-dihydroxy-3-methylbenzaldehyde |
IUPAC Name: | 2,4-dihydroxy-3-methylbenzaldehyde |
Description: | 4-Hydroxy-3-methylsalicylaldehyde (CAS# 6248-20-0) is a reactant in the synthesis of 3-benzo[b]thiophenecoumarin, with potent anti-proliferative activity against breast cancer cell lines. |
Molecular Weight: | 152.15 |
Molecular Formula: | C8H8O3 |
Canonical SMILES: | CC1=C(C=CC(=C1O)C=O)O |
InChI: | InChI=1S/C8H8O3/c1-5-7(10)3-2-6(4-9)8(5)11/h2-4,10-11H,1H3 |
InChI Key: | AOPMHYFEQDBXPZ-UHFFFAOYSA-N |
Boiling Point: | 345.7 °C at 760 mmHg |
Density: | 1.331 g/cm3 |
MDL: | MFCD00156883 |
LogP: | 1.21870 |
GHS Hazard Statement: | H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 146 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 152.047344113 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 152.047344113 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 57.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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