2,6-Dichlorophenyl isothiocyanate - CAS 6590-95-0
Catalog: |
BB032858 |
Product Name: |
2,6-Dichlorophenyl isothiocyanate |
CAS: |
6590-95-0 |
Synonyms: |
1,3-dichloro-2-isothiocyanatobenzene |
IUPAC Name: | 1,3-dichloro-2-isothiocyanatobenzene |
Description: | 2,6-Dichlorophenyl isothiocyanate (CAS# 6590-95-0) is a useful research chemical. |
Molecular Weight: | 204.08 |
Molecular Formula: | C7H3Cl2NS |
Canonical SMILES: | C1=CC(=C(C(=C1)Cl)N=C=S)Cl |
InChI: | InChI=1S/C7H3Cl2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H |
InChI Key: | SUCGVQHNGIQXGD-UHFFFAOYSA-N |
Boiling Point: | 122-124 °C / 8 mmHg |
Density: | 1.37 g/cm3 |
MDL: | MFCD00041056 |
LogP: | 3.72770 |
GHS Hazard Statement: | H302 (11.36%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P264, P270, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113262218-A | Application of isothiocyanate compounds | 20200214 |
CN-113181160-A | Application of isothiocyanate compounds | 20200114 |
US-2019290647-A1 | Alkyl substituted triazole compounds as agonists of the apj receptor | 20161116 |
EP-3446689-A1 | Use of isothiocyanate compounds | 20160422 |
JP-2019518723-A | Use of isothiocyanate compounds | 20160422 |
Complexity: | 169 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 202.9363257 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 202.9363257 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 44.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.6 |
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