N-benzyl-3-pyrrolidinol (HCID 69889)

Overview

structure in first source

Names & identifiers

Preferred name: N-benzyl-3-pyrrolidinol
IUPAC: 1-benzylpyrrolidin-3-ol
English name: N-Benzyl-3-pyrrolidinol
Molecular formula: C11H15NO
Molecular weight: 177.24

Names & synonyms

N-Benzyl-3-pyrrolidinolRefChem:4270991-Benzyl-3-pyrrolidinol775-15-51-benzylpyrrolidin-3-ol1-Benzyl-3-hydroxypyrrolidine1-N-Benzyl-3-hydroxypyrrolidine1-benzyl-pyrrolidin-3-ol3-Pyrrolidinol, 1-(phenylmethyl)-MFCD00012132EINECS 212-273-5SCHEMBL72716

Show more names

idin-3-oLN-benzyl-3-pyrrolitol1-BENZYLPYRROLIDINE-3-OL1-Benzyl-3-pyrrolidinol >1-Benzyl-3-hydroxypyrrolidin1-Phenylmethylpyrrolidin-3-ol

(rac)-1-(phenylmethyl)-3-pyrrolidinolAC-22524B1597EN300-51286Z3707124461-(Benzyl)pyrrolidin-3-olSY002286SY004143

Database identifiers

CAS: 775-15-5
PubChem CID: 69889
DTXSID: DTXSID70998682
EC Number: 212-273-5
Nikkaji: J193.161J

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 23.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 154

Physicochemical properties

Boiling point: 113 · 113-115 °C2 mm Hg(lit.)
Density: 1.07 g/mL · 1.07 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.548(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 14.82 · 14.82±0.20(Predicted)
form: clear liquid
color: Colorless to Light yellow to Light orange
BRN: 6039 · 6039
InChI: InChI=1S/C11H15NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
InChIKey: YQMXOIAIYXXXEE-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(O)C1
CAS DataBase Reference: 775 · 775-15-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 301 · P301+P310+P330-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T,Xi
Risk Statements: 25 · 25-36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2810 · UN 2810 6.1/PG 3
WGK Germany: 1 · 1
F: 10 · 10-34
HazardClass: 6.1 · 6.1
HS Code: 29339900 · 29339900
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (95.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.2%)

Safety data

F: 10-34
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 1
ridadr: UN 2810 6.1/PG 3
hs_code: 29339900
risk_code: 25-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T,Xi
safety_code: 26-36
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H301-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P301+P310+P330-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1-Benzyl-3-pyrrolidinol was used in preparation of:potent calcium antagonist, 1-benzyl-3-pyrrolidinyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate(3R)-1-benzyl-3-methanesulfonyloxy pyrrolidine