Basic information
- CAS
1195-91-1- Standard SMILES
CC1(C)CC(=O)C(Br)C(=O)C1- InChIKey
OCXANUSFMRALNG-UHFFFAOYSA-N- Molecular formula
- C8H11BrO2
- Average molar mass
- 219.08 g/mol
- Monoisotopic mass
- 217.99424
Names & identifiers
- Preferred name
- 1,3-Cyclohexanedione, 2-bromo-5,5-dimethyl-
- IUPAC
- 2-bromo-5,5-dimethylcyclohexane-1,3-dione
- English name
- 2-Bromo-5,5-dimethyl-1,3-cyclohexandione
- Molecular formula
- C8H11BrO2
- Molecular weight
- 219.08
Names & synonyms
1195-91-11,3-Cyclohexanedione, 2-bromo-5,5-dimethyl-DTXSID6061602RefChem:414177DTXCID40335082-bromo-5,5-dimethylcyclohexane-1,3-dione2-Bromo-5,5-dimethyl-1,3-cyclohexanedione2-Bromo-5,5-dimethyl-cyclohexane-1,3-dioneMFCD000924152-Bromodimedone2-BROMO-5,5-DIMETHYL-1,3-CYCLOHEXANDIONEF0848-0302
Show more names
AKOS BBS-00000166IFLAB-BB F0848-0302TIMTEC-BB SBB0015662-bromo-5,5-dimethylcyclohexane-1,4-dione2-bromo-5,5-dimethyl-cyclohexane-1,3-quinone
Bromodimedone1,3-Cyclohexanedione,2-bromo-5,5-dimethyl-SCHEMBL305185SMSSF-0061491BAA19591SBB001566STK524188AKOS000267870
Database identifiers
- CAS
1195-91-1- PubChem CID
- 70958
- DTXSID
DTXSID6061602- Nikkaji
- J421.563J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Melting point
- 158 · 158-160°
- Boiling point
- 271.9 · 271.9±40.0 °C(Predicted)
- Density
- 1.439 · 1.439±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 3.51 · 3.51±0.42(Predicted)
- Appearance
- Off-white to light brown Solid
- EPA Substance Registry System
- 1 · 1,3-Cyclohexanedione, 2-bromo-5,5-dimethyl- (1195-91-1)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Cyclohexanedione, 2-bromo-5,5-dimethyl-: INACTIVE
Upstream & downstream products
Downstream products
Suppliers33 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
苏州亚衍医药科技有限公司17715136450 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
Shanghai Safer Pharmaceutical Technology Co., Ltd.021-31761238 · [email protected]
天津诺康医药科技有限公司022-23989838 13810451150 · [email protected]
Related reactions
4 records
Compound notes
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