3-Hydroxyhomophthalic Acid

CAT: 0572-TRC-H942843-100MGSize: 100 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-H942843-100MGSize:100 mg

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CAS Number

42421-12-5

Synonyms

2,6-Cresotic acid, alpha-carboxy- (7CI); 2-Carboxy-3-hydroxybenzeneacetic acid; 2-(Carboxymethyl)-6-hydroxybenzoic acid

Hazard Statement

No Data Available

Purity

>95% (HPLC)

Smiles

OC(=O)Cc1cccc(O)c1C(=O)O

Molecular Formula

C9H8O5

Molecular Weight

196.16

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

2-(Carboxymethyl)-6-hydroxybenzoic acid

CAS Number	42421-12-5
PubChem CID	12751656
IUPAC Name	2-(carboxymethyl)-6-hydroxybenzoic acid
Molecular Formula	C9H8O5
Molecular Weight	196.16
XLogP	1.1
Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	237

SMILES

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

InChI

InChI=1S/C9H8O5/c10-6-3-1-2-5(4-7(11)12)8(6)9(13)14/h1-3,10H,4H2,(H,11,12)(H,13,14)

InChIKey

FVOGFSXZQPLMRL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 42421-12-5

CID: 12751656

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	1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	196.03717335
Monoisotopic Mass	196.03717335
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	237
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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3-Hydroxyhomophthalic Acid

Chemical Information

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