CAS 84449-80-9 4-(2-Piperidinoethoxy)benzoic acid hydrochloride (HCID 5743835)

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Basic information

CAS: 84449-80-9
Standard SMILES: Cl.O=C(O)c1ccc(OCCN2CCCCC2)cc1
InChIKey: CMVTYSMYHSVDIU-UHFFFAOYSA-N
Molecular formula: C14H20ClNO3
Average molar mass: 285.76 g/mol
Monoisotopic mass: 285.11317118

Names & identifiers

Preferred name: 4-(2-Piperidinoethoxy)benzoic acid hydrochloride
IUPAC: 4-(2-piperidin-1-ylethoxy)benzoic acid;hydrochloride
English name: 4-[2-(1-Pipiridine)ethoxybenzoic acid hydrochloride
Molecular formula: C14H20ClNO3
Molecular weight: 285.77

Names & synonyms

4-(2-Piperidinoethoxy)benzoic acid hydrochloride4-(2-Piperidinoethoxy)benzoic acid HClEINECS 282-882-9Benzoic acid, 4-(2-(1-piperidinyl)ethoxy)-, hydrochlorideBenzoic acid, 4-[2-(1-piperidinyl)ethoxy]-, hydrochloride4-[2-PIPERIDINOETHOXY]BENZOIC ACID HYDROCHLORIDERefChem:512740282-882-984449-80-94-(2-(Piperidin-1-yl)ethoxy)benzoic acid hydrochloride4-[2-(1-Pipiridine)ethoxybenzoic acid hydrochloride4-[2-(1-Piperidyl)ethoxy]benzoic Acid Hydrochloride

Show more names

4-[2-(1-Pipiridine)eRaloxifene Impurity 6Raloxifene side chainRaloxifene Impurity(Hydrochloride）4-[2-(1-piperidyl) ethoxy] benzoate4-[2-(1-Pipiridine)Ethody]BenzoicAcidHcl4-{2-(1-Piperidino)ethoxy}benzoic acid HCl

MFCD06657755Raloxifene Benzoic Acid Impurity4-[2-(piperidin-1-yl)ethoxy]benzoic acid hydrochloride4-[2-(1-Piperidinyl)ethoxy]benzoic acid hydrochloride saltDTXSID40578414-(2-piperidin-1-ylethoxy)benzoic acid;hydrochloride4-(2-Piperidinoethoxy)benzoic acid hydrochloride(1:1)NCGC00253659-01

Properties

Computed structural properties

Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 256

Physicochemical properties

Melting point: 267 · 267-271°C dec.
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
color: White
InChI: InChI=1S/C14H19NO3.ClH/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;/h4-7H,1-3,8-11H2,(H,16,17);1H
InChIKey: CMVTYSMYHSVDIU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OCCN2CCCCC2)C=C1.[H]Cl
CAS DataBase Reference: 84449 · 84449-80-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.

Warning

H315 (20%): 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)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17609

Hazard Classes and CategoriesSkin Irrit. 2 (20%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c