Research chemical
Methyl 3-isothiocyanato-2-methylbenzoate
CAS Number: 1001185-62-1
Product details
Identity & specification
- Molecular formula
- C10H9NO2S
- Molecular weight
- 207.25 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
54131636
Exact Mass
207.0354
InChIKey
NUTYOHYSKYRBSS-UHFFFAOYSA-N
SMILES String
COC(=O)c1cccc(N=C=S)c1C
Physical Properties
No physical property values available.
Show more physical data
XLogP
3.5
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
14
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
2
Ring count
1
Aromatic rings
1
Topological polar surface area
38.66 Ų
Computed LogP
2.52
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
Methyl 3-isothiocyanato-2-methylbenzoate (CAS 1001185-62-1) is an English MolGraph catalog reference, molecular formula C10H9NO2S and molecular weight 207. 25 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, synthetic chemistry workflows, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Applications & Classification
Safety & Handling
Handling & Storage
- Store in a well-ventilated area.
PPE
First Aid
- Do not give anything to an unconscious person.
- Rinse mouth with water.
Stability / Reactivity
- and reaction activity.
- carbon monoxide, carbon dioxide, nitrogen oxides, sulfur oxides.
Show additional safety reference fields
Fire Fighting
- Use self-contained breathing apparatus if necessary.
Accidental Release
- Do not generate dust when collecting and disposing.
- Sweep and shovel up.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS RequestCatalog 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 Methyl 3-isothiocyanato-2-methylbenzoate (CAS 1001185-62-1)?
Methyl 3-isothiocyanato-2-methylbenzoate is identified by CAS 1001185-62-1, with molecular formula C10H9NO2S, molecular weight 207.25, InChIKey NUTYOHYSKYRBSS-UHFFFAOYSA-N.
Can I request a COA for CAS 1001185-62-1?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for Methyl 3-isothiocyanato-2-methylbenzoate?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 1001185-62-1 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.