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Product No: CI1648

benzene-1,3,5-tricarboxylic acid, 95%

Name: benzene-1,3,5-tricarboxylic acid
Brand: Chempure

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CAS Number

554-95-0

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IUPAC name	benzene-1,3,5-tricarboxylic acid
canonical smiles	C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O
inchi	InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
inchi key	QMKYBPDZANOJGF-UHFFFAOYSA-N
molecular formula	C9H6O6
synonyms	Trimesic acid 554-95-0 benzene-1,3,5-tricarboxylic acid 1,3,5-BENZENETRICARBOXYLIC ACID Trimesinic acid
Compound Description	Benzene-1,3,5-tricarboxylic acid is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a tricarboxylic acid and a member of benzoic acids. It is a conjugate acid of a benzene-1,3,5-tricarboxylate. 1,3,5-Benzenetricarboxylic acid is a natural product found in Phaseolus vulgaris with data available.

Computed Properties

Molecular Weight:	210.14 g/mol
XLogP3:	0.5
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	3
Exact Mass:	210.01643791 g/mol
Monoisotopic Mass:	210.01643791 g/mol
Topological Polar Surface Area:	112 Å²
Heavy Atom Count:	15
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

Related Compounds

Benzoic Acid

Isophthalic acid

2,4,6-Trinitrotoluene

Picric Acid

Picryl chloride

2,6-Pyridinedicarboxylic acid

Cyclonite

1,3,5-Trinitrobenzene

M-Toluic acid

3,5-Dinitrobenzamide

3-Nitrobenzoic acid

3-(Trifluoromethyl)benzoic acid

1,3,5-Benzenetricarboxylic acid

Homophthalic acid

5-Sulfoisophthalic acid

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2 (100%) STOT SE 3 (97.87%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.87%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
hazards summary	A skin, respiratory tract, and strong eye irritant.

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Documentation

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	benzene-1,3,5-tricarboxylic acid
canonical smiles	C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O
inchi	InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
inchi key	QMKYBPDZANOJGF-UHFFFAOYSA-N
molecular formula	C9H6O6
synonyms	Trimesic acid 554-95-0 benzene-1,3,5-tricarboxylic acid 1,3,5-BENZENETRICARBOXYLIC ACID Trimesinic acid
Compound Description	Benzene-1,3,5-tricarboxylic acid is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a tricarboxylic acid and a member of benzoic acids. It is a conjugate acid of a benzene-1,3,5-tricarboxylate. 1,3,5-Benzenetricarboxylic acid is a natural product found in Phaseolus vulgaris with data available.

Computed Properties

Molecular Weight:	210.14 g/mol
XLogP3:	0.5
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	3
Exact Mass:	210.01643791 g/mol
Monoisotopic Mass:	210.01643791 g/mol
Topological Polar Surface Area:	112 Å²
Heavy Atom Count:	15
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

Related Compounds

Benzoic Acid

Isophthalic acid

2,4,6-Trinitrotoluene

Picric Acid

Picryl chloride

2,6-Pyridinedicarboxylic acid

Cyclonite

1,3,5-Trinitrobenzene

M-Toluic acid

3,5-Dinitrobenzamide

3-Nitrobenzoic acid

3-(Trifluoromethyl)benzoic acid

1,3,5-Benzenetricarboxylic acid

Homophthalic acid

5-Sulfoisophthalic acid

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2 (100%) STOT SE 3 (97.87%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.87%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
hazards summary	A skin, respiratory tract, and strong eye irritant.

Product No: CI1648

benzene-1,3,5-tricarboxylic acid, 95%

Product No: CI1648

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: CI1648

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?