Basic information
- CAS
21892-80-8- Standard SMILES
Cn1c(=O)oc2ccccc21- InChIKey
QRMRRLXXFHXMBC-UHFFFAOYSA-N- Molecular formula
- C8H7NO2
- Average molar mass
- 149.15 g/mol
- Monoisotopic mass
- 149.04767847
Names & identifiers
- Preferred name
- 2-Benzoxazolinone, 3-methyl-
- IUPAC
- 3-methyl-1,3-benzoxazol-2-one
- English name
- 3-Methyl-2-benzoxazolinone
- Molecular formula
- C8H7NO2
- Molecular weight
- 149.15
Names & synonyms
3-Methyl-2-benzoxazolinone21892-80-83-methylbenzo[d]oxazol-2(3H)-one3-Methylbenzoxazolone3-Methyl-2(3H)-benzoxazoloneN-Methylbenzoxazolone2-BENZOXAZOLINONE, 3-METHYL-BRN 01310182(3H)-Benzoxazolone, 3-methyl-DTXSID601762953-Methylbenzo(d)oxazol-2(3H)-oneRefChem:465581
Show more names
3-methyl-2-benzoxazolinon3-Methyl-2-benzoxazolinonre3-methyl-2(3h)-benzoxazolon
DTXCID80987862(3H)-Benzoxazolone, 3-methyl-(9CI)625-418-63-methyl-1,3-benzoxazol-2-one3-Methyl-3H-benzoxazol-2-oneMFCD007488313-MethylbenzoxazolinoneBenzoxazolinone,3-Methyl-
Database identifiers
- CAS
21892-80-8- PubChem CID
- 30846
- DTXSID
DTXSID60176295- ChEMBL
CHEMBL14696- EC Number
- 625-418-6
- Nikkaji
- J65.957F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 82 · 82-86 °C
- Boiling point
- 270.21 °C · 270.21°C (rough estimate)
- Density
- 1.2517 · 1.2517 (rough estimate)
- refractive index
- 1.532 · 1.5320 (estimate)
- pka
- -0.47 · -0.47±0.20(Predicted)
- form
- needles
- BRN
- 131018 · 131018
- InChI
- 1S/C8H7NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
- InChIKey
- QRMRRLXXFHXMBC-UHFFFAOYSA-N
- SMILES
- CN1C(=O)Oc2ccccc12
- CAS DataBase Reference
- 21892 · 21892-80-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DM5275450
- hs_code
- 29349990
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers32 total
上海达立康医药科技有限公司18658316824 · [email protected]
南京翔睿科技有限公司021-021-00000000 15715199582 · [email protected]
武汉布林科技有限公司3456065315 13260619011 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
长沙晶康新材料科技有限公司0731-85118349 18874718518 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
江苏倍达医药科技有限公司
Related reactions
13 records
Compound notes
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