Basic information
- CAS
885068-00-8- Standard SMILES
CC(C)(C(=O)O)c1cccc(B(O)O)c1- InChIKey
VASYXSHADMRQTM-UHFFFAOYSA-N- Molecular formula
- C10H13BO4
- Average molar mass
- 208.02 g/mol
- Monoisotopic mass
- 208.0906891
Names & identifiers
- Preferred name
- 2-(3-Boronophenyl)-2-methylpropanoic acid
- IUPAC
- 2-(3-boronophenyl)-2-methylpropanoic acid
- English name
- 2-(3-BROMOPHENYL)-2-METHYLPROPANOIC ACID
- Molecular formula
- C10H13BO4
- Molecular weight
- 208.02
Names & synonyms
885068-00-82-(3-Boronophenyl)-2-methylpropanoic acid3-Borono-a,a-dimethyl-benzeneacetic acidMFCD16652406SCHEMBL2568889DTXSID90658039VASYXSHADMRQTM-UHFFFAOYSA-NAKOS0159993702-(3-Boronophenyl)-2-methylpropanoicacidBS-25795DA-284942-(3-boronophenyl)-2-methyl-propanoic acid
Show more names
2-(3-BROMOPHENYL)-2-METHYLPROPANOIC ACIDBenzeneacetic acid, 3-borono-α,α-dimethyl-
CS-0174325EN300-73617663-(1-carboxy-1-methyl-ethyl)-phenyl boronic acid3-(1-carboxy-1-methyl-ethyl)-phenyl-boronic acid2-[3-(DIHYDROXYBORANYL)PHENYL]-2-METHYLPROPANOIC ACID
Database identifiers
- CAS
885068-00-8- PubChem CID
- 44248997
- DTXSID
DTXSID90658039- EC Number
- 618-175-2
Properties
Computed structural properties
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Boiling point
- 413.9 · 413.9±47.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 4.41 · 4.41±0.10(Predicted)
- InChI
- 1S/C10H11BrO2/c1-10(2,9(12)13)7-4-3-5-8(11)6-7/h3-6H,1-2H3,(H,12,13)
- InChIKey
- PZQVCFYGWRPVLE-UHFFFAOYSA-N
- SMILES
- O=C(O)C(C)(C)C1=CC(Br)=CC=C1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
- WGK Germany
- 3 · WGK 3
- HS Code
- 2931900090 · 2931900090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
Safety data
- wgk
- WGK 3
- hs_code
- 2931900090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Suppliers17 total
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
Aladdin Scientific[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]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
上海指月生物科技有限公司13918644899 · [email protected]
天水屹垚化学有限公司0938-0938-8493022 15379872136 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
上海索本生物科技有限公司15088289376;13917786310 · [email protected]
上海濮皓化学科技有限公司13761817188 · [email protected]
上海祺弘医药科技有限公司13482681346 18117455885 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
西安橙远医药科技有限公司17792872120 · [email protected]
南京世洲生物科技有限公司025-85560043 13675144456 · [email protected]
Related reactions
32 records
Compound notes
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