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Basic information
- CAS
5791-00-4- Standard SMILES
CC1Oc2ccc(Cl)cc2NC1=O- InChIKey
MGOCBXKZDZRPMK-UHFFFAOYSA-N- Molecular formula
- C9H8ClNO2
- Average molar mass
- 197.62 g/mol
- Monoisotopic mass
- 197.0243562
Names & identifiers
- Preferred name
- 2H-1,4-Benzoxazin-3(4H)-one, 6-chloro-2-methyl-
- IUPAC
- 6-chloro-2-methyl-4H-1,4-benzoxazin-3-one
- English name
- 6-CHLORO-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
- Molecular formula
- C9H8ClNO2
- Molecular weight
- 197.62
Names & synonyms
5791-00-46-Chloro-2-methyl-2H-1,4-benzoxazin-3(4H)-one2H-1,4-Benzoxazin-3(4H)-one, 6-chloro-2-methyl-6-Chloro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-3-one4H-1,4-BENZOXAZIN-3-ONE, 2,3-DIHYDRO-6-CHLORO-2-METHYL-RefChem:4841162H-1,4-Benzoxazin-3(4H)-one, 6-chloro-2-methyl-(9CI)809-335-46-Chloro-2-methyl-2,4-dihydro-1,4-benzoxazin-3-oneMFCD017445016-CHLORO-2-METHYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE6-CHLORO-2-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE
Show more names
2-Methyl-6-chloro-2H-1,4-benzooxazine-3(4H)-oneJRH-09903, 6-Chloro-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one, 97%
6-chloro-2-methyl-4H-1,4-benzoxazin-3-oneDTXSID70973499AS-80976-Chloro-2-methyl-2H-1,4-benzoxazin-3-olZ12702079482H-1,4-Benzoxazin-3(4H)-one,6-chloro-2-methyl-SCHEMBL5670852CHEMBL4559369
Database identifiers
- CAS
5791-00-4
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 172 to · 172.0 to 176.0 °C
- Boiling point
- 356.9 · 356.9±42.0 °C(Predicted)
- Density
- 1.302 · 1.302±0.06 g/cm3(Predicted)
- pka
- 11.93 · 11.93±0.40(Predicted)
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- InChI
- 1S/C9H8ClNO2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H,11,12)
- InChIKey
- MGOCBXKZDZRPMK-UHFFFAOYSA-N
- SMILES
- Clc1cc2c(cc1)OC(C(=O)N2)C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H411
- Precautionary statements
- 273 · P273
- Hazard Codes
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]；H411 (97.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 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%)；Aquatic Chronic 2 (97.4%)
Safety data
- wgk
- 3
- rtecs
- DM3750000
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 2934999090
- risk_code
- 22-51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 60
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H411
Chemistry & industry
Suppliers35 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海浦洛凯医药科技有限公司17269768198 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Related reactions
1 records
Compound notes
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