2-Cyanobenzoic acid - CAS 3839-22-3
Catalog: |
BB023655 |
Product Name: |
2-Cyanobenzoic acid |
CAS: |
3839-22-3 |
Synonyms: |
2-cyanobenzoic acid |
IUPAC Name: | 2-cyanobenzoic acid |
Description: | 2-Cyanobenzoic acid (CAS# 3839-22-3) is used in preparation of mannose-binding lectin (MBL)-assocated serine protease (MASP) inhibitory peptides and cyclic peptides and uses thereof. |
Molecular Weight: | 147.13 |
Molecular Formula: | C8H5NO2 |
Canonical SMILES: | C1=CC=C(C(=C1)C#N)C(=O)O |
InChI: | InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11) |
InChI Key: | DTNSDCJFTHMDAK-UHFFFAOYSA-N |
Boiling Point: | 341.9 ℃ at 760 mmHg |
Melting Point: | 212 ℃ (lit.) |
Purity: | 95 % |
Density: | 1.32 g/cm3 |
Appearance: | Off-white needles |
MDL: | MFCD00045796 |
LogP: | 1.25648 |
GHS Hazard Statement: | H302+H312+H332 (14.29%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112679384-A | Preparation method of p-cyanobenzoic acid | 20210113 |
CN-111574403-A | Preparation method of p-cyanobenzoic acid | 20200611 |
CN-111269208-A | Trolox alcohol ester derivative and preparation method and application thereof | 20200409 |
WO-2021205296-A1 | Method of treating covid-19 | 20200405 |
JP-2021091214-A | Resin metal complex | 20191121 |
PMID | Publication Date | Title | Journal |
23059752 | 20121128 | New single-molecule magnet based on Mn12 oxocarboxylate clusters with mixed carboxylate ligands, [Mn12O12(CN-o-C6H4CO2)12(CH3CO2)4(H2O)4]·8CH2Cl2: Synthesis, crystal and electronic structure, magnetic properties | Dalton transactions (Cambridge, England : 2003) |
21999751 | 20111206 | D-π-A dye system containing cyano-benzoic acid as anchoring group for dye-sensitized solar cells | Langmuir : the ACS journal of surfaces and colloids |
Complexity: | 203 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 147.032028402 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 147.032028402 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 61.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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