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57074-21-2

57074-21-2 | 3-Chloro-2,6-dihydroxy-4-methylbenzaldehyde

CAS No: 57074-21-2 Catalog No: AG0038MZ MDL No:

Product Description

Catalog Number:
AG0038MZ
Chemical Name:
3-Chloro-2,6-dihydroxy-4-methylbenzaldehyde
CAS Number:
57074-21-2
Molecular Formula:
C8H7ClO3
Molecular Weight:
186.5924
IUPAC Name:
3-chloro-2,6-dihydroxy-4-methylbenzaldehyde
InChI:
InChI=1S/C8H7ClO3/c1-4-2-6(11)5(3-10)8(12)7(4)9/h2-3,11-12H,1H3
InChI Key:
IOTAGSGSURFFDS-UHFFFAOYSA-N
SMILES:
O=Cc1c(O)cc(c(c1O)Cl)C

Properties

Complexity:
174  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.008g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
186.591g/mol
Monoisotopic Mass:
186.008g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  

Literature

Title Journal
SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study. Toxicology in vitro : an international journal published in association with BIBRA 20160401
Is a low content in atranol/chloroatranol safe in oak moss-sensitized individuals? Contact dermatitis 20090201
Selected important fragrance sensitizers in perfumes--current exposures. Contact dermatitis 20070401
Mechanistic applicability domains for non-animal based prediction of toxicological endpoints. QSAR analysis of the schiff base applicability domain for skin sensitization. Chemical research in toxicology 20060901
Comparison of elicitation potential of chloroatranol and atranol--2 allergens in oak moss absolute. Contact dermatitis 20060401
Antimicrobial activity of extracts of chemical races of the lichen Pseudevernia furfuracea and their physodic acid, chloroatranorin, atranorin, and olivetoric acid constituents. Zeitschrift fur Naturforschung. C, Journal of biosciences 20060101
Chloroatranol, an extremely potent allergen hidden in perfumes: a dose-response elicitation study. Contact dermatitis 20031001

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