Basic information
- Standard SMILES
Cc1ccc(N=C=O)s1- InChIKey
TYOUGUHTXIYXLR-UHFFFAOYSA-N- Molecular formula
- C6H5NOS
- Average molar mass
- 139.18 g/mol
- Monoisotopic mass
- 139.00918496
Names & identifiers
- Preferred name
- 2-Isocyanato-5-methylthiophene
- IUPAC
- 2-isocyanato-5-methylthiophene
- English name
- 5-Methyl-thiphene-2-isocyanate
- Molecular formula
- C6H5NOS
- Molecular weight
- 139.18
Names & synonyms
2-isocyanato-5-methylthiophene76536-99-7DTXSID80469676RefChem:262301DTXCID304204945-Methylthien-2-yl isocyanate5-Methyl-thiophene-2-isocyanateThiophene,2-isocyanato-5-methyl-MFCD098175472-isocyanato-5-methyl-thiophene5-methylthiophen-2-isocyanateSCHEMBL666729
Show more names
5-Methyl-thiphene-2-isocyanate5-methyl-2-thiophene isocyanate5-Methylthien-2-ylisocyanate97%Thiophene, 2-isocyanato-5-methyl-5-Methylthien-2-yl isocyanate 97%
5-methyl-2-thienyl isocyanateTYOUGUHTXIYXLR-UHFFFAOYSA-NBDA53699SBB086099AKOS000171617PS-10314DB-075143EN300-94843
Database identifiers
- CAS
76536-99-7- PubChem CID
- 11629619
- DTXSID
DTXSID80469676- EC Number
- 880-181-8
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 57.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- form
- Liquid
- CAS DataBase Reference
- 76536 · 76536-99-7
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H334-H335
- Precautionary statements
- 260 · P260-P280-P312
- HS Code
- 2929100090 · 2929100090
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2929100090
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- Hazard statements
- H302+H312+H332-H315-H319-H334-H335
- Precautionary statements
- P260-P280-P312
Chemistry & industry
Applications
Uses5-Methyl-thiophene-2-isocyanate used in the preparation of p38 kinase inhibitors.
Uses5-Methyl-thiphene-2-isocyanate is used in the preparation of p38 kinase inhibitors.
Suppliers3 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
1 records
Linked notes
Loading…