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

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Computed Properties

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

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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

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