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4068-78-4 | Methyl 5-chloro-2-hydroxybenzoate
CAS No: 4068-78-4 Catalog No: AG003RXK MDL No:MFCD00016461
Product Description
Catalog Number:
AG003RXK
Chemical Name:
Methyl 5-chloro-2-hydroxybenzoate
CAS Number:
4068-78-4
Molecular Formula:
C8H7ClO3
Molecular Weight:
186.5924
MDL Number:
MFCD00016461
IUPAC Name:
methyl 5-chloro-2-hydroxybenzoate
InChI:
InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
InChI Key:
KJWHRMZKJXOWFC-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Cl)ccc1O
EC Number:
223-778-5
NSC Number:
85495
Properties
Complexity:
172
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:
1
Isotope Atom Count:
0
Molecular Weight:
186.591g/mol
Monoisotopic Mass:
186.008g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| Methyl salicylate: a reactive chemical warfare agent surrogate to detect reaction with hypochlorite. | ACS applied materials & interfaces 20111101 |
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