Basic information
- CAS
1256355-44-8- Standard SMILES
CC(c1cccc(B(O)O)c1)N1CCCC1- InChIKey
OSQBDXBDCHOEAV-UHFFFAOYSA-N- Molecular formula
- C12H18BNO2
- Average molar mass
- 219.09 g/mol
- Monoisotopic mass
- 219.143059
Names & identifiers
- Preferred name
- 3-(1-Pyrrolidinoethyl)phenylboronic acid
- IUPAC
- [3-(1-pyrrolidin-1-ylethyl)phenyl]boronic acid
- English name
- 3-(1-Pyrrolidinoethyl)phenylboronic acid
- Molecular formula
- C12H18BNO2
- Molecular weight
- 219.09
Names & synonyms
1256355-44-83-(1-Pyrrolidinoethyl)phenylboronic acid[3-(1-PYRROLIDIN-1-YLETHYL)PHENYL]BORONIC ACID(3-(1-(Pyrrolidin-1-yl)ethyl)phenyl)boronic acidMFCD09864340Boronic acid, B-[3-[1-(1-pyrrolidinyl)ethyl]phenyl]-{3-[1-(Pyrrolidin-1-yl)ethyl]phenyl}boronic acidSCHEMBL15332985DTXSID30672416AKOS015854046AB53833AT12638
Show more names
3-(1-Pyrrolidin-1-ylethyl)phenyl]boronic acid[3-(1-Pyrrolidin-1-ylethyl)phenyl]boronic acid(contains varying amounts of Anhydride)
BS-19844SY423640DB-347389CS-01754553-[1-(1-Pyrrolidinyl)ethyl]phenylboronic Acid(3-(1-(Pyrrolidin-1-yl)ethyl)phenyl)boronicacid{3-[1-(1-Pyrrolidinyl)ethyl]phenyl}boronic acidF309523
Database identifiers
- CAS
1256355-44-8- PubChem CID
- 45791103
- DTXSID
DTXSID30672416- EC Number
- 109-465-5
Properties
Computed structural properties
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- Boiling point
- 361.7 · 361.7±44.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- form
- solid
- pka
- 8.12 · 8.12±0.10(Predicted)
- InChI
- 1S/C12H18BNO2/c1-10(14-7-2-3-8-14)11-5-4-6-12(9-11)13(15)16/h4-6,9-10,15-16H,2-3,7-8H2,1H3
- InChIKey
- OSQBDXBDCHOEAV-UHFFFAOYSA-N
- SMILES
- CC(N1CCCC1)c2cccc(c2)B(O)O
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
- HS Code
- 2933998090 · 2933998090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Suppliers11 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Aladdin Scientific[email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
上海雷祺生物科技有限公司18621609968 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海泰坦企业发展有限公司16621224781 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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