Basic information
- CAS
10603-52-8- Standard SMILES
N#CC1CCN(Cc2ccccc2)C1- InChIKey
RYCQUUNQHVAFSM-UHFFFAOYSA-N- Molecular formula
- C12H14N2
- Average molar mass
- 186.25 g/mol
- Monoisotopic mass
- 186.11569845
Names & identifiers
- Preferred name
- 1-Benzylpyrrolidine-3-carbonitrile
- IUPAC
- 1-benzylpyrrolidine-3-carbonitrile
- English name
- 1-Benzyl-pyrrolidine-3-carbonitrile
- Molecular formula
- C12H14N2
- Molecular weight
- 186.25
Names & synonyms
1-benzylpyrrolidine-3-carbonitrile10603-52-8DTXSID60405451RefChem:228184DTXCID70356304676-149-61-Benzyl-pyrrolidine-3-carbonitrile1-benzyl-3-cyano-pyrrolidineMFCD056627801-Benzyl-3-cyanopyrrolidine3-pyrrolidinecarbonitrile, 1-(phenylmethyl)-SCHEMBL607250
Show more names
1-BENZYL-PYRROLIDINE-3-CARBONITRILE ISO 9001：2015 REACH
CHEMBL4549555RYCQUUNQHVAFSM-UHFFFAOYSA-N1-benzyl-3-pyrrolidinecarbonitrileKAA60352AKOS009459637AB92139CS-W016891SB44986
Database identifiers
- CAS
10603-52-8- PubChem CID
- 4674579
- DTXSID
DTXSID60405451- ChEMBL
CHEMBL4549555- EC Number
- 676-149-6
- Nikkaji
- J2.367.992B
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 120 °C · 120 °C(Press: 0.4 Torr)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 7.26 · 7.26±0.40(Predicted)
- form
- solid
- Appearance
- Colorless to light yellow Liquid
- InChI
- 1S/C12H14N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
- InChIKey
- RYCQUUNQHVAFSM-UHFFFAOYSA-N
- SMILES
- N#CC1CCN(C1)Cc2ccccc2
- CAS DataBase Reference
- 10603 · 10603-52-8(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H319
- Precautionary statements
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (33.3%)
Safety data
- wgk
- WGK 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2933998090
- risk_code
- 36
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H319
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2
- Precautionary statements
- P301+P310-P305+P351+P338
Chemistry & industry
Applications
Uses1-Benzylpyrrolidine-3-carboxylic acid hydrazide is an acyl hydrazide organic compound that can be used as a pharmaceutical synthesis intermediate.
Suppliers60 total
上海策嵘生物科技有限公司[email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
南通先行生物医药科技有限公司513-85982855 18921614129 · [email protected]
Aladdin Scientific[email protected]
武汉创浩生物科技有限公司13361917963 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
Related reactions
14 records
Compound notes
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