CAS 61414-16-2|2,4,6-Tris(4-carboxyphenyl)-s-triazine|H3TATB|4-[bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid|4,4′,4″-s-Triazine-2,4,6-triyl-tribenzoic acid|4-[bis(4-carboxyphenyl)-1,3,5-tr...

Molecular Formula

C₂₄H₁₅N₃O₆

Molecular Mass

441.3924

Exact Mass

441.09608522

InChI

InChI=1S/C24H15N3O6/c28-22(29)16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)23(30)31)27-21(26-19)15-5-11-18(12-6-15)24(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)

InChIKey

MSFXUHUYNSYIDR-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccc(cc1)c1nc(nc(n1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O

Isomeric Smiles

c1cc(ccc1c1nc(nc(n1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)C(=O)O

JChem

Acid pKa

3.3055363

H Acceptors

H Donor

LogD (pH = 5.5)

0.5156407

LogD (pH = 7.4)

-4.2338743

Log P

5.6752906

Molar Refractivity

150.5235

Polarizability

45.47144

Polar Surface Area

150.57

Rotatable Bonds

Lipinski's Rule of Five

false

Commercial Catalog

Academic Data

Synonyms

2,4,6-Tris(4-carboxyphenyl)-s-triazineH3TATB4,4′,4″-s-Triazine-2,4,6-triyl-tribenzoic acid4,4′,4″-[1,3,5]Triazine-2,4,6-triyl-tris-benzoic acidp-Cyanobenzoic acid trimer

IUPAC name

4-[bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid

IUPAC Traditional name

4-[bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid

CAS Number

61414-16-2

MDL Number

MFCD04116314

PubChem SID

162230886

Physical Property

Melting Point

83-88 °C

Safety Information

MSDS Link

Download link

European Hazard Symbols

Toxic (T)

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

H315-H319-H335-H360D

61-20/21-36/37/38

Danger

53-26-36/37-45

P201-P261-P305+P351+P338-P308+P313

Product Information

C24H15N3O6

95%

No Data Available

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No Data Available

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Sigma Aldrich

741175

Packaging
500 mg in glass bottle

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

Synonyms

2,4,6-Tris(4-carboxyphenyl)-s-triazineH3TATB4,4′,4″-s-Triazine-2,4,6-triyl-tribenzoic acid4,4′,4″-[1,3,5]Triazine-2,4,6-triyl-tris-benzoic acidp-Cyanobenzoic acid trimer

IUPAC name

4-[bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid

IUPAC Traditional name

4-[bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid

CAS Number

MDL Number

PubChem SID

741175

Packaging
500 mg in glass bottle

No Data Available

Click here to submit data

Physical Property

Melting Point

83-88 °C

Safety Information

MSDS Link

Download link

European Hazard Symbols

Toxic (T)

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

H315-H319-H335-H360D

61-20/21-36/37/38

Danger

53-26-36/37-45

P201-P261-P305+P351+P338-P308+P313

Product Information

C24H15N3O6

95%

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Molecule

ID:136616