Basic information
- CAS
599-99-5- Standard SMILES
CC(=O)OCC(Br)(Br)Br- InChIKey
MPDSFYNQRZIBCO-UHFFFAOYSA-N- Molecular formula
- C4H5Br3O2
- Average molar mass
- 324.79 g/mol
- Monoisotopic mass
- 321.78397
Names & identifiers
- Preferred name
- 2,2,2-Tribromoethyl acetate
- IUPAC
- 2,2,2-tribromoethyl acetate
- English name
- RARECHEM AL BI 0117
- Molecular formula
- C4H5Br3O2
- Molecular weight
- 324.79
Names & synonyms
2,2,2-tribromoethyl acetateDTXSID10975311RefChem:1058927DTXCID701402717Tribromoethyl acetateSCHEMBL9579361SCHEMBL9668485MFCD06204315RARECHEM AL BI 0117Ethyl tribromoacetateethyl 2,2,2-tribromoacetateTribromoacetic acid ethyl ester
Show more names
Acetic acid, 2,2,2-tribromo-, ethyl ester
Database identifiers
- CAS
599-99-5- PubChem CID
- 11744
- DTXSID
DTXSID10975311
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Physicochemical properties
- Boiling point
- 225 °C · 225°C (rough estimate)
- Density
- 2.201 g/mL · 2.201 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.540
- Flash point
- 110 °C · 110 °C
- form
- liquid
- InChI
- 1S/C4H5Br3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
- InChIKey
- ZZUKBDJWZXVOQG-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(Br)(Br)Br
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H318
- Precautionary statements
- 280 · P280-P301+P310+P330-P305+P351+P338+P310
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
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
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- rtecs
- AJ7600000
- ridadr
- UN 2810 6.1/PG 3
- Toxicity
- rat,LDLo,oral,1500mg/kg (1500mg/kg),BEHAVIORAL: SLEEP,Journal of Pharmacology and Experimental Therapeutics. Vol. 63, Pg. 183, 1938.
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn
- safety_code
- 26-39
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H318
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1
- Precautionary statements
- P280-P301+P310+P330-P305+P351+P338+P310
Chemistry & industry
Suppliers9 total
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [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]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
山东碳氢生物化工有限公司13060081947 13060081947 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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