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4-Azidophenylisothiocyanate , CAS No.74261-65-7
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Storage
Room temperature
Shipped In
Normal
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Shipped In
Normal
Names and Identifiers
Canonical Smiles
C1=CC(=CC=C1N=C=S)N=[N+]=[N-]
IUPAC Name
1-azido-4-isothiocyanatobenzene
InChIKey
XMPGXADJZXSISQ-UHFFFAOYSA-N
INCHI
1S/C7H4N4S/c8-11-10-7-3-1-6(2-4-7)9-5-12/h1-4H
Isomeric SMILES
C1=CC(=CC=C1N=C=S)N=[N+]=[N-]
WGK Germany
3
PubChem CID
194577
Molecular Weight
176.2
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
<<<<<<< HEAD Download SDS → ======= Download SDS → >>>>>>> release248-p3✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Benzenoids
- Class Benzene and substituted derivatives
- Subclass Phenylazides
- Class Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylazides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylazides |
| Alternative Parents | Isothiocyanates Azo imides Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylazide - Isothiocyanate - Azo imide - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylazides. These are compounds containing a phenylazide moiety, which consists of a linear azide substituent attached to a phenyl group. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates (CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 176.200 g/mol |
|---|---|
| XLogP3 | 4.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 176.016 Da |
| Monoisotopic Mass | 176.016 Da |
| Topological Polar Surface Area | 58.800 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 232.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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