Basic information
- CAS
68471-57-8- Standard SMILES
O=C(OCc1ccccc1)N1C=CCC1- InChIKey
ZNLOEFQSAKKFGT-UHFFFAOYSA-N- Molecular formula
- C12H13NO2
- Average molar mass
- 203.24 g/mol
- Monoisotopic mass
- 203.09462866
Names & identifiers
- Preferred name
- Benzyl 2,3-dihydro-1H-pyrrole-1-carboxylate
- IUPAC
- benzyl 2,3-dihydropyrrole-1-carboxylate
- English name
- benzyl 2,3-dihydro-1H-pyrrole-1-carboxylate
- Molecular formula
- C12H13NO2
- Molecular weight
- 203.24
Names & synonyms
68471-57-8Benzyl 2,3-dihydro-1H-pyrrole-1-carboxylateDTXSID50454271RefChem:328403DTXCID40405090Benzyl 2,3-dihydropyrrole-1-carboxylateN-Benzyloxycarbonyl-2,3-dihydropyrroleMFCD204843431H-Pyrrole-1-carboxylic acid, 2,3-dihydro-, phenylmethyl ester2-pyrroline-1-benzylcarboxylateN-Benzyloxycarbonyl-2-pyrrolineCbz Pyrroline
Show more names
N-Benzyloxycarbonyl-2,3-dihydropyrrole 97%N-Benzyloxycarbonyl-2,3-dihydropyrrole,96%
2,3-Dihydro-pyrrole-1-carboxylic acid benzyl ester1-Benzyloxycarbonyl-2,3-dihydropyrroleSCHEMBL27678681-Cbz-2,3-dihydro-1H-pyrroleZNLOEFQSAKKFGT-UHFFFAOYSA-NSB13150BS-42783DA-03625
Database identifiers
- CAS
68471-57-8- PubChem CID
- 11074472
- DTXSID
DTXSID50454271- EC Number
- 688-527-8
- Nikkaji
- J452.589B
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 244
Physicochemical properties
- Boiling point
- 331.8 · 331.8±35.0 °C(Predicted)
- Density
- 1.151 g/mL · 1.151 g/mL at 25 °C
- refractive index
- 20 · n20/D1.554
- Flash point
- 110 ℃ · >110℃
- storage temp.
- 2 · 2-8°C
- pka
- -0.74 · -0.74±0.20(Predicted)
- form
- liquid
- Appearance
- Colorless to light yellow Liquid
- InChI
- 1S/C12H13NO2/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-4,6-8H,5,9-10H2
- InChIKey
- ZNLOEFQSAKKFGT-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N2CCC=C2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 2810 6.1 / PGIII
- hs_code
- 2933998090
- risk_code
- 25-52
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310
Chemistry & industry
Suppliers40 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [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]
艾琪康医药科技（上海）有限公司13661411401 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
宁波苯康基石医药科技有限公司15990591583
上海克琴科技有限公司+86-21-67299971；+86-21-67290723 18117322963
Related reactions
5 records
Compound notes
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