((3R,4S)-4-(4-Chlorophenyl)pyrrolidin-3-YL)methanol
Basic information
- CAS
1260617-11-5- Standard SMILES
OC[C@H]1CNC[C@@H]1c1ccc(Cl)cc1- InChIKey
CAPQIHOUMBRMTA-MWLCHTKSSA-N- Molecular formula
- C11H14ClNO
- Average molar mass
- 211.69 g/mol
- Monoisotopic mass
- 211.0763918
Names & identifiers
- Preferred name
- ((3R,4S)-4-(4-Chlorophenyl)pyrrolidin-3-YL)methanol
- IUPAC
- [(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl]methanol
- English name
- 3-Pyrrolidinemethanol, 4-(4-chlorophenyl)-, (3R,4S)-
- Molecular formula
- C11H14ClNO
- Molecular weight
- 211.69
Names & synonyms
((3R,4S)-4-(4-CHLOROPHENYL)PYRROLIDIN-3-YL)METHANOL1217684-40-6[(3R,4S)-4-(4-Chlorophenyl)pyrrolidin-3-yl]methanolDTXSID0012166541260617-11-5CS-04571913-Pyrrolidinemethanol, 4-(4-chlorophenyl)-, (3R,4S)-Rel-((3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-yl)methanol
Database identifiers
- CAS
1260617-11-5- PubChem CID
- 57368239
- DTXSID
DTXSID001216654
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 180
Physicochemical properties
- Boiling point
- 345.1 · 345.1±32.0 °C(Predicted)
- Density
- 1.179 · 1.179±0.06 g/cm3(Predicted)
- form
- solid
- pka
- 14.93 · 14.93±0.10(Predicted)
- InChI
- 1S/C11H14ClNO/c12-10-3-1-8(2-4-10)11-6-13-5-9(11)7-14/h1-4,9,11,13-14H,5-7H2/t9-,11-/m1/s1
- InChIKey
- CAPQIHOUMBRMTA-MWLCHTKSSA-N
- SMILES
- ClC1=CC=C([C@@H]2[C@@H](CO)CNC2)C=C1
- UNSPSC Code
- 12352101 · 12352101
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 310 · H310
- Precautionary statements
- 262 · P262-P270-P280-P302+P352+P310-P361+P364-P405
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 1 Dermal · Acute Tox. 1 Dermal
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H310
- Hazard Classifications
- Acute Tox. 1 Dermal
- Precautionary statements
- P262-P270-P280-P302+P352+P310-P361+P364-P405
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…