Benzotriazol-1-yl-acetic acid - CAS 4144-64-3
Catalog: |
BB046926 |
Product Name: |
Benzotriazol-1-yl-acetic acid |
CAS: |
4144-64-3 |
Synonyms: |
2-(1H-Benzo[d][1,2,3]triazol-1-yl)acetic acid; 1H-1,2,3-benzotriazol-1-ylacetic acid; 1H-Benzotriazole-1-acetic acid; 1-Benzotriazolylacetic Acid; 2-(1H-1,2,3-Benzotriazol-1-yl)acetic Acid; Benzotriazole-1-acetic Acid; NSC 227393 |
IUPAC Name: | 2-(benzotriazol-1-yl)acetic acid |
Description: | Benzotriazol-1-yl-acetic acid (CAS# 4144-64-3 ) is a useful research chemical. |
Molecular Weight: | 177.16 |
Molecular Formula: | C8H7N3O2 |
Canonical SMILES: | C1=CC=C2C(=C1)N=NN2CC(=O)O |
InChI: | InChI=1S/C8H7N3O2/c12-8(13)5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2,(H,12,13) |
InChI Key: | QOXXZTPKJWPIDK-UHFFFAOYSA-N |
Boiling Point: | 427.2 °C at 760 mmHg |
Melting Point: | 216-219 °C |
Purity: | 95 % |
Density: | 1.48 g/cm3 |
Solubility: | Soluble in DMSO (Slightly), Methanol (Very Slightly) |
Appearance: | White solid |
GHS Hazard Statement: | H302+H312+H332 (99.36%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]; H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 210 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 177.053826475 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 177.053826475 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 68 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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