5-Methoxyisophthalic Acid

CAT: 0572-TRC-I821955-5GSize: 5 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-I821955-5GSize:5 g

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CAS Number

46331-50-4

Synonyms

5-Methoxy-1,3-benzenedicarboxylic Acid; NSC 302547;

Hazard Statement

No Data Available

Smiles

COc1cc(cc(c1)C(=O)O)C(=O)O

Molecular Formula

C9H8O5

Molecular Weight

196.16

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

5-Methoxybenzene-1,3-dicarboxylic acid

structure in first source

CAS Number	46331-50-4
PubChem CID	327428
IUPAC Name	5-methoxybenzene-1,3-dicarboxylic acid
Molecular Formula	C9H8O5
Molecular Weight	196.16
XLogP	1.7
Topological Polar Surface Area	83.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	215

SMILES

COC1=CC(=CC(=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

InChIKey

POSMIIJADZKUPL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 46331-50-4

CID: 327428

Formula: C9H8O5

MW: 196.16

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	196.16
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	196.03717335
Monoisotopic Mass	196.03717335
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	215
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
MBS6023542-01	5-Methoxyisophthalic Acid
OR73557-01	2-Methoxyisophthalic acid
OR79343-01	4-Methoxyisophthalic acid
HY-41818R	4-Methoxyisophthalic acid (Standard)
PC4455-01	5,5,5-Trifluoropentanoic acid
437116-01	5,5,5-Trifluorovaleric Acid
ZAA49980-01	5,5-Dimethylhexanoic acid
CCA14621-01	5,5-Dimethylheptanoic acid
FT62679-01	5,5'-Thiodisalicylic Acid
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5-Methoxyisophthalic Acid

Chemical Information

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