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30211-77-9 molecular structure
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5-(cyanosulfanyl)-2-nitrobenzoic acid

ChemBase ID: 104434
Molecular Formular: C8H4N2O4S
Molecular Mass: 224.19336
Monoisotopic Mass: 223.98917762
SMILES and InChIs

SMILES:
OC(=O)c1c(ccc(SC#N)c1)[N+](=O)[O-]
Canonical SMILES:
N#CSc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)
InChIKey:
NQUNIMFHIWQQGJ-UHFFFAOYSA-N

Cite this record

CBID:104434 http://www.chembase.cn/molecule-104434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(cyanosulfanyl)-2-nitrobenzoic acid
IUPAC Traditional name
5-(cyanosulfanyl)-2-nitrobenzoic acid
Synonyms
NTCB
2-Nitro-5-thiocyanatobenzoic acid
2-Nitro-5-thiocyanobenzoic acid
2-NITRO-5-THIOCYANO-BENZOIC ACID
2-Nitro-5-thiocyanatobenzoic Acid Potassium Salt
2-硝基-5-硫氰基苯甲酸
2-硝基-5-氰硫基苯甲酸
CAS Number
30211-77-9
30344-83-3
EC Number
250-093-9
MDL Number
MFCD00007139
Beilstein Number
2124001
PubChem SID
162091695
24897806
PubChem CID
92266

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1307614  H Acceptors
H Donor LogD (pH = 5.5) -1.2729481 
LogD (pH = 7.4) -1.6534214  Log P 1.8682127 
Molar Refractivity 54.5043 cm3 Polarizability 19.451265 Å3
Polar Surface Area 106.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
yellow powder expand Show data source
Melting Point
156-157 °C(lit.) expand Show data source
159-163 °C expand Show data source
Storage Condition
2-8°C, Desiccate expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (T) expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
O2NC6H3(SCN)CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02155929 external link
Yellow powder.
Sigma Aldrich - N7009 external link
包装
1 g in glass bottle
250 mg in glass bottle
Biochem/physiol Actions
2-nitro-5-thiocyanatobenzoic acid (NTCB) is commonly used to cyanylate and cleave proteins at cysteine residues.
Sigma Aldrich - 74040 external link
Other Notes
Reagent for the selective cyanylation of sulfhydryl groups 1; Modifies and cleaves peptides at cysteine residues 2
Toronto Research Chemicals - N565300 external link
Nitro-thiocyanobenzoic acid (NTCB) reactivity of cysteines β100 and β110 in porcine luteinizing hormone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Xing, Y., et al.: J. Biol. Chem., 279, 35437 (2004)
  • • Fan, Q., et al.: Nature, 433, 269 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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