Basic information
- CAS
31357-31-0- Standard SMILES
O=C(O)C(Br)C(Br)c1ccccc1- InChIKey
FXJWTHBNVZNQQP-UHFFFAOYSA-N- Molecular formula
- C9H8Br2O2
- Average molar mass
- 307.97 g/mol
- Monoisotopic mass
- 305.8891
Names & identifiers
- Preferred name
- 2,3-Dibromo-3-phenylpropionic acid
- IUPAC
- 2,3-dibromo-3-phenylpropanoic acid
- English name
- 2,3-DIBROMO-3-PHENYLPROPIONIC ACID
- Molecular formula
- C9H8Br2O2
- Molecular weight
- 307.97
Names & synonyms
2,3-Dibromo-3-phenylpropionic acid2,3-Dibromo-3-phenylpropanoic acidRefChem:441970228-516-36286-30-2alpha,beta-Dibromohydrocinnamic acid2,3-Dibromohydrocinnamic acida,ss-Dibromohydrocinnamic acidMFCD00004208Propionic acid, 2,3-dibromo-3-phenyl-AI3-18459.alpha.,.beta.-Dibromohydrocinnamic acid
Show more names
CINNAMIC ACID DIBROMIDETIMTEC-BB SBB007805α,β-Dibromohydrociamic acida,?Dibromohydrocinnamic acidA B-DIBROMOHYDROCINNAMIC ACIDα,β-Dibromohydrocinnamic acidα,β-Dibromohydrocinnamic acidα,β-Dibromobenzenepropanoic acid
Hydrocinnamic acid, .alpha.,.beta.-dibromo-Benzenepropanoic acid, .alpha.,.beta.-dibromo-AKOS001482347AKOS01603817631357-31-0FS-3865alpha , beta -Dibromohydrocinnamic acidBenzenepropanoic acid, alpha,beta-dibromo-
Database identifiers
- CAS
31357-31-0、6286-30-2- PubChem CID
- 22705
- DTXSID
DTXSID601352072- EC Number
- 228-516-3
- Nikkaji
- J8.376C
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Melting point
- 200 °C · 200 °C (dec.)(lit.)
- Boiling point
- 321.5 · 321.5±42.0 °C(Predicted)
- Density
- 1.914 · 1.914±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 2.21 · 2.21±0.11(Predicted)
- color
- White to Almost white
- InChI
- 1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
- InChIKey
- FXJWTHBNVZNQQP-UHFFFAOYSA-N
- SMILES
- OC(=O)C(Br)C(Br)c1ccccc1
- CAS DataBase Reference
- 6286 · 6286-30-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- MW5135000
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Usesα,β-Dibromohydrocinnamic acid (2,3-dibromo-3-phenylpropanoic acid) was used in one-pot synthesis of enynes via microwave irradiation.
General DescriptionDehydrobromination of α,β-dibromohydrocinnamic acid has been studied in liquid ammonia.
Suppliers60 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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