1-Benzylazetidine-2-carboxylic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
18085-40-0- Standard SMILES
O=C(O)C1CCN1Cc1ccccc1- InChIKey
WHUOCTPLGJOLFL-UHFFFAOYSA-N- Molecular formula
- C11H13NO2
- Average molar mass
- 191.23 g/mol
- Monoisotopic mass
- 191.09462866
Names & identifiers
- Preferred name
- 1-Benzylazetidine-2-carboxylic acid
- IUPAC
- 1-benzylazetidine-2-carboxylic acid
- English name
- 1-BENZYL-AZETIDINE-2-CARBOXYLIC ACID
- Molecular formula
- C11H13NO2
- Molecular weight
- 191.23
Names & synonyms
1-benzylazetidine-2-carboxylic acidDTXSID40302338RefChem:430010DTXCID40253472874-015-318085-40-01-Benzyl-azetidine-2-carboxylic acid1-BENZYL-2-AZETIDINECARBOXYLIC ACIDMFCD040389762-AZETIDINECARBOXYLIC ACID, 1-(PHENYLMETHYL)-NSC 150308NSC150308
Show more names
AKOS MSC-01191-Benzylazetane-2-carboxylic acid1-Benzyl-DL-azetidine-2-carboxylic acidN-benzyl azetidine-2-carboxylic acid ester1-(phenylmethyl)-2-azetidinecarboxylic acid1-(phenylmethyl)azetidine-2-carboxylic acid
SCHEMBL2771075WHUOCTPLGJOLFL-UHFFFAOYSA-NN-benzylazetidine-2-carboxylic acidAB1148AKOS004115471AKOS016843834MB03136NSC-150308
Database identifiers
- CAS
18085-40-0- PubChem CID
- 288936
- DTXSID
DTXSID40302338- EC Number
- 874-015-3
- Nikkaji
- J993.522C
Properties
Computed structural propertiesFilling in
- XLogP
- -0.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Boiling point
- 327.5 · 327.5±35.0 °C(Predicted)
- Density
- 1.253 · 1.253±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.35 · 2.35±0.20(Predicted)
- form
- solid
- Appearance
- white solid
- InChI
- 1S/C11H13NO2/c13-11(14)10-6-7-12(10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)
- InChIKey
- WHUOCTPLGJOLFL-UHFFFAOYSA-N
- SMILES
- OC(=O)C1CCN1Cc2ccccc2
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319
- Precautionary statements
- 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
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
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933998090
- risk_code
- 22-36-43
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301+H311+H331-H315-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Related reactions
10 records
Compound notes
Loading…