(1-Benzylpyrrolidin-3-yl)methanol

HCID 5176654CAS 5731-17-9

Substructure search Find similar structures

Basic information

Standard SMILES: OCC1CCN(Cc2ccccc2)C1
InChIKey: QPQQBJDSKDWQMJ-UHFFFAOYSA-N
Molecular formula: C12H17NO
Average molar mass: 191.27 g/mol
Monoisotopic mass: 191.13101416

Names & identifiers

Preferred name: (1-Benzylpyrrolidin-3-yl)methanol
IUPAC: (1-benzylpyrrolidin-3-yl)methanol
English name: 1-BENZYLPYRROLIDIN-3-YL-METHANOL
Molecular formula: C12H17NO
Molecular weight: 191.27

Names & synonyms

5731-17-9(1-benzylpyrrolidin-3-yl)methanolDTXSID90409189RefChem:1049243DTXCID103600411-Benzylpyrrolidin-3-yl-methanol1-(phenylmethyl)-3-pyrrolidinemethanol(1-benzyl-pyrrolidin-3-yl)-methanol1-benzyl-3-pyrrolidinemethanol85353-79-31-Benzylpyrrolidine-3-methanol1-Benzyl-3-hydroxymethylpyrrolidine

Show more names

CHEMBRDG-BB 40038101-BENZYL-3-PYRROLIDIN-3-YLMETHANOL1-Benzyl-1H-pyrrolidin-3-yl-Methanol(1-Benzyl-1H-pyrrolidin-3-yl)Methanol3-HYDROXYMETHYL-N-BENZYL- PYRROLIDINE

MFCD040385271-Benzyl-DL-beta-prolinol(1-benzyl-3-pyrrolidinyl)methanolN-benzyl-3-hydroxymethylpyrrolidineAB50974(3RS)-1-benzyl-3-hydroxymethylpyrrolidineDB-0319273-Pyrrolidinemethanol, 1-(phenylmethyl)-

Database identifiers

CAS: 5731-17-9
PubChem CID: 5176654
DTXSID: DTXSID90409189
ChEMBL: CHEMBL4591769
EC Number: 674-580-4
Nikkaji: J46.939D

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 166

Physicochemical properties

Boiling point: 129 °C · 129 °C(Press: 0.9 Torr)
Density: 1.082 · 1.082±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
form: solid
pka: 14.93 · 14.93±0.10(Predicted)
Appearance: Light yellow to yellow Viscous liquid
InChI: InChI=1S/C12H17NO/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
InChIKey: QPQQBJDSKDWQMJ-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(CO)C1
CAS DataBase Reference: 5731 · 5731-17-9(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: Xi,T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (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 CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933998090
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,T
safety_code: 45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310