4-(5-Methyl-tetrazol-1-yl)-benzoic acid - CAS 64170-57-6
Catalog: |
BB042995 |
Product Name: |
4-(5-Methyl-tetrazol-1-yl)-benzoic acid |
CAS: |
64170-57-6 |
Synonyms: |
4-(5-Methyl-1H-tetrazol-1-yl)benzoic acid; 4-(5-Methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acid |
IUPAC Name: | 4-(5-methyltetrazol-1-yl)benzoic acid |
Description: | 4-(5-Methyl-tetrazol-1-yl)-benzoic acid (CAS# 64170-57-6 ) is a useful research chemical. |
Molecular Weight: | 204.19 |
Molecular Formula: | C9H8N4O2 |
Canonical SMILES: | CC1=NN=NN1C2=CC=C(C=C2)C(=O)O |
InChI: | InChI=1S/C9H8N4O2/c1-6-10-11-12-13(6)8-4-2-7(3-5-8)9(14)15/h2-5H,1H3,(H,14,15) |
InChI Key: | LKOPFDHSPOYDJO-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 240 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.06472551 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.06472551 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 80.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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