1,3-Benzodioxole-5-carboxylic acid
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1,3-Benzodioxole-5-carboxylic acid
structure -
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CAS No:
94-53-1
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Formula:
C8H6O4
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Chemical Name:
1,3-Benzodioxole-5-carboxylic acid
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Synonyms:
1,3-Benzodioxole-5-carboxylic acid;Piperonylic acid;Heliotropic acid;3,4-Methylenedioxybenzoic acid;Protocatechuic acid methylene ether;5-Benzodioxolecarboxylic acid;3,4-Dioxymethylenebenzoic acid;3,4-Methylenedioxybenzenecarboxylic acid;NSC 10072;NSC 119055;Benzo[d][1,3]dioxole-5-carboxylic acid;1,3-Dioxaindane-5-carboxylic acid;2H-1,3-Benzodioxole-5-carboxylic acid;1160950-49-1
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CAS No:
Description
Piperonylic acid is a natural molecule bearing a methylenedioxy function that closely mimics the structure of trans-cinnamic acid. Piperonylic Acid is a selective, mechanism-based inactivator of the trans-cinnamate 4-Hydroxylase[1].
Solid
1,3-benzodioxole-5-carboxylic acid is a member of benzodioxoles. It is a conjugate acid of a piperonylate.
1,3-Benzodioxole-5-carboxylic acid Basic Attributes
166.132
166.13
202-342-8
QX3V1NO0KH
10072
DTXSID6059104
2932999099
Characteristics
55.8
0.4
Solid
1.5±0.1 g/cm3
229 °C
120 °C @ Press: 1 Torr
139.6±18.3 °C
1.612
H2O: slightly soluble
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
124.5 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Safety Information
NONH for all modes of transport
3
R22;R37/38;R41
S26-S36/37/39
DF4912765
Xn:Harmful;
Stable under normal temperatures and pressures.
P261-P280-P305 + P351 + P338
H302-H315-H318-H335
|Danger|H302 (88.64%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Computed Properties
Molecular Weight:166.13
XLogP3:0.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:166.02660867
Monoisotopic Mass:166.02660867
Topological Polar Surface Area:55.8
Heavy Atom Count:12
Complexity:192
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1,3-Benzodioxole-5-carboxylic acid
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