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Why this grade
Ultra dry, ≥99%, water≤30 ppm Ultra dry for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature,Desiccated Ships FedEx DG Service 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 22 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Specifications & Purity
Ultra dry, ≥99%, water≤30 ppm
Storage
Room temperature,Desiccated
Shipped In
FedEx DG Service
Grade
Ultra dry
Purity
≥99%
Names and Identifiers
Canonical Smiles
C1=CC=C(C=C1)C#N
IUPAC Name
benzonitrile
InChIKey
JFDZBHWFFUWGJE-UHFFFAOYSA-N
INCHI
1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
Isomeric SMILES
C1=CC=C(C=C1)C#N
WGK Germany
2
RTECS
DI2450000
UN Number
2224
Packing Group
II
Molecular Weight
103.12
Beilstein
506893
Reaxy-Rn
506893
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506893&ln=
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 Benzonitriles
- Class Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Nitriles Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | nitrile - benzenes |
Certificates (CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Refractive Index | 1.5289 |
|---|---|
| Flash Point(°F) | 158 °F |
| Flash Point(°C) | 71℃ |
| Boil Point(°C) | 190.7°C |
| Melt Point(°C) | -12.75°C |
| Molecular Weight | 103.120 g/mol |
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 103.042 Da |
| Monoisotopic Mass | 103.042 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 103.000 |
| 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 |
Documents & Articles
Citations of This Product
Solution Calculators
Reviews
Customer Reviews
Frequently Asked Questions
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 100-47-0, the molecular formula is C7H5N, and the molecular weight is 103.12 g/mol. InChIKey JFDZBHWFFUWGJE-UHFFFAOYSA-N.
What is the purity of this product?
This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.
What does Ultra dry mean?
Ultra dry indicates that the material has been processed and tested for moisture-sensitive chemistry. Specifications focus on the impurities that affect performance in that application — for example, metal content for electronics, particle size for batteries, refractive index for optics, or moisture content for moisture-sensitive processes.
How should this product be stored?
Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.
How is this product shipped?
This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.
Need help choosing the grade?
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