Research chemical
beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile
CAS Number: 50654-42-7
Product details
Identity & specification
- Molecular formula
- C11H13NO
- Molecular weight
- 175.23 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
2827489
Exact Mass
175.099714
InChIKey
KRKKSXYOZJKIQS-UHFFFAOYSA-N
IUPAC Name
3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile
SMILES String
CC(C)(C#N)C(O)c1ccccc1
Physical Properties
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
13
H-bond acceptors
2
H-bond donors
1
Rotatable bonds
2
Ring count
1
Aromatic rings
1
Topological polar surface area
44.02 Ų
Computed LogP
2.27
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Catalog Facts
Structural features
beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile (CAS 50654-42-7) is maintained as a commercial cas reference with formula C11H13NO, molecular weight 175. 23 g/mol, PubChem CID 2827489.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle, fragment-like structure profile, lead-like structure profile, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Applications & Classification
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Catalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement questions
What are the key identifiers for beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile (CAS 50654-42-7)?
beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile is identified by CAS 50654-42-7, with molecular formula C11H13NO, molecular weight 175.23, InChIKey KRKKSXYOZJKIQS-UHFFFAOYSA-N.
Can I request a COA for CAS 50654-42-7?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for beta-Hydroxy-alpha,alpha-dimethylbenzenepropanenitrile?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 50654-42-7 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.