Melilotic acid
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Melilotic acid
structure -
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CAS No:
495-78-3
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Formula:
C9H10O3
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Chemical Name:
Melilotic acid
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Synonyms:
Benzenepropanoic acid,2-hydroxy-;Hydrocinnamic acid,o-hydroxy-;2-Hydroxybenzenepropanoic acid;Melilotic acid;o-Hydroxyphenylpropionic acid;Hydro-o-coumaric acid;Hydrocoumaric acid;o-Hydroxyhydrocinnamic acid;3-(2-Hydroxyphenyl)propanoic acid;Salicylacetic acid
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CAS No:
Description
ChEBI: A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group.
Solid
3-(2-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite and a plant metabolite. It is a member of phenols and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(2-hydroxyphenyl)propanoate.
Characteristics
57.5
1.4
Solid
1.3±0.1 g/cm3
163 °C
335.9°C at 760 mmHg
171.2±17.4 °C
1.580
1.737e+004 mg/L @ 25 °C (est)
4.56E-05mmHg at 25°C
133.6 Ų [M-H]-
Safety Information
NONH for all modes of transport
3
R36/37/38
S26-S36
Xi:Irritant;
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Computed Properties
Molecular Weight:166.17
XLogP3:1.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:166.062994177
Monoisotopic Mass:166.062994177
Topological Polar Surface Area:57.5
Heavy Atom Count:12
Complexity:156
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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