CAS 95-14-7|benzotriazole|1H-Benzotriazole|1H-1,2,3-benzotriazole|1,2,3-Benzotriazole|Benzotriazole|1H-苯并三氮唑|1,2,3-苯并三氮唑|1H-Benzotriazole|苯并三氮唑|1<i>H</i>-Benzotriazol|1,2,3-Benzotriaz...

General Information

Structure

Molecular Formula

C₆H₅N₃

Molecular Mass

119.124

Exact Mass

119.04834718

Charge

InChI

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

InChIKey

QRUDEWIWKLJBPS-UHFFFAOYSA-N

Canonic Smiles

c1ccc2c(c1)[nH]nn2

Isomeric Smiles

[nH]1c2ccccc2nn1

Calculated Properties

JChem

LogD (pH = 7.4)

1.28

LogD (pH = 5.5)

1.30

Log P

1.30

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

8.63

Polar Surface Area

41.57

Polarizability

11.42

Molar Refractivity

34.06

LOG S

-1.22

Data Source

Names and Identifiers

IUPAC Traditional name

benzotriazole

IUPAC name

1H-1,2,3-benzotriazole

Synonyms

1H-Benzotriazole1H-苯并三氮唑1H-Benzotriazole1,2,3-Benzotriazole苯并三氮唑Benzotriazole1,2,3-苯并三氮唑BtaH1H-BenzotriazolBENZOTRIAZOLE1,2,3-Benzotriazol苯骈三氮唑1H-BenzotriazoleAzimidobenzeneSeetec BTRusmin R1,2,3-Triaza-1H-indene1,2-Aminoazophenylene1,2,3-1H-Benzotriazole2,3-Diazaindole1H-1,2,3-BenzotriazoleBenzisotriazoleNSC 3058BLS 1326AziminobenzeneBenzotriazole solution1H-苯并三唑1H-Benzo[d][1,2,3]triazolebenzotriazolebenzene azimideBTAbenzisotriazoleazimidobenzene2,3-diazaindoleaziminobenzene1,2,-aminozophenylene1,2,3-triaza-1H-indene

Names and Identifiers

Registration numbers

EC Number

CAS Number

Beilstein Number

MDL Number

PubChem CID

CHEMBL

Chemspider ID

Wikipedia Title

PubChem SID

2484781016204145224891562164174969

Merck Index

BindingDB Database

BKMS React Database

PDBeChem Database

CompTox Database

SureChEMBL Database

BRENDA Database

2.4.2.221.13.11.522.5.1.47

NMRShiftDB Database

30096608

Protein Data Bank

5llz3uzj

CHEBI ID

CHEBI:75331

ACToR Database

27556-51-0115773-98-3273-02-9

BRENDA Ligand Database

8945613674551473

PubMed Citation Links

2392379023652707

Reaxys Registry

112133

Registration numbers

Properties

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

MP Biomedicals

02150440

Purity: 99%

05208654

MP Biomedicals Rare Chemical collection

Wikipedia

Benzotriazole

Sigma Aldrich

190446

Packaging
500 g in poly bottle

12798

General description
Visit our Titration Center to learn more.

12799

Other Notes
Auxiliary used in the synthesis of amines from glyoxal1

B11400

Packaging
100, 500, 750 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

TRC

B206950

Benzotriazole (BT) is an anticorrosive agent well known for its use in aircraft deicing and antifreeze fluids but also used in dishwasher detergents. Benzotriazole is antiestrogenic in vitro but not in vivo.

ChEBI

CHEBI:75331

The simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring.

Molecule Details

References

PubChem Literature

From Data Sources

• Beresford, N., et al.: Toxicol. Appl. Pharmacol., 162, 22 (1986)

• Rollinson, G., et al.: Biotechnol. Lett., 8, 303 (1986)

• Cancilla, D., et al.: Environ. Toxicol. Chem., 16, 430 (1986)

• Giger,

• Cornell, J., et al.: Environ. Toxicol. Chem., 19, 1465 (1986)

• The combination with thionyl chloride (1:1), dissolved in DCM, is a useful and convenient reagent for conversion of alcohols and carboxylic acids to the alkyl or acyl chlorides: Synlett, 1763 (1999).

• For use in the synthesis of indolo[2,3-b]quinolines, see 2-Chloroquinoline, B23443.

• For reviews of Katritzky's extensive work on benzotriazoles as versatile synthetic intermediates, see: Tetrahedron, 47, 2683 (1991); Chem. Soc. Rev., 363 (1994) Synthesis, 445 (1994); 1315 (1995).

References

Bioactivity

PubChem BioAssay

Bioactivity