Phthalaldehydic acid

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CAS Number

119-67-5

Synonyms

Benzaldehyde-2-carboxylic Acid;2-Carboxybenzaldehyde;2-Formylbenzoic Acid

MDL Number

MFCD00003336

Smiles

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

Molecular Formula

C8H6O3

Molecular Weight

150.13 g/mol

Controlled

Chemical Information

Phthalaldehydic acid

2-formylbenzoic acid is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has a role as a drug metabolite, a mouse metabolite and a bacterial xenobiotic metabolite. It is a member of benzaldehydes and an aldehydic acid. It is a conjugate acid of a 2-formylbenzoate.

CAS Number	119-67-5
PubChem CID	8406
IUPAC Name	2-formylbenzoic acid
Molecular Formula	C8H6O3
Molecular Weight	150.13
XLogP	1
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	165

SMILES

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

InChI

InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)

InChIKey

DYNFCHNNOHNJFG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 119-67-5

CID: 8406

Formula: C8H6O3

MW: 150.13

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	150.13
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	150.031694049
Monoisotopic Mass	150.031694049
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	165
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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Alternative Products

Catalog	Name
288380-01	Phthalaldehydic Acid
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
O8099-01	Oxalacetic Acid (Oxaloacetic acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
MBS6036559-01	a-Lipoic Acid (Thioctic Acid)
MBS651473-01	Ambuic acid ((+)-Ambuic acid)

Phthalaldehydic acid

Chemical Information

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