2-Aminomethyl-1,4-benzodioxane (HCID 15053)

Overview

structure in first source

Names & identifiers

Preferred name: 2-Aminomethyl-1,4-benzodioxane
IUPAC: 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
English name: 2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLMETHYLAMINE
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

4442-59-52-Aminomethyl-1,4-benzodioxaneDTXSID801305746RefChem:442160DTXCID30834153(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanamine2,3-dihydro-1,4-benzodioxin-2-ylmethylamine2,3-dihydro-1,4-benzodioxin-3-ylmethanamineAminomethylbenzodioxan2-aminomethylbenzodioxaneFourneau 9461,4-BENZODIOXAN-2-METHYLAMINE

Show more names

USAF EL-48fourneau946AKOS BB-8797BUTTPARK 36\04-10RARECHEM AL BW 1447TIMTEC-BB SBB006958CHEMBRDG-BB 4100090

LP 12,3-Dihydro-1,4-benzodioxin-2-methanamine2-(Aminomethyl)benzodioxan1,4-Benzodioxin-2-methanamine, 2,3-dihydro-1-(2,3-dihydro-1,4-benzodioxin-2-yl)methanamineMFCD002039852-aminomethylbenzodioxan946F

Database identifiers

CAS: 4442-59-5
PubChem CID: 15053
DTXSID: DTXSID801305746
EC Number: 224-671-6
Nikkaji: J205.827H

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 184 · 184-188 °C
Boiling point: 105 · 105-110 °C/3 mmHg
Density: 1.1679 g/mL · 1.1679 g/mL at 25 °C
refractive index: 20 · n20/D 1.5594
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Chloroform, Ethyl Acetate
pka: 8.88 · 8.88±0.29(Predicted)
form: Oil
color: Clear Colorless
InChI: 1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2
InChIKey: JHNURUNMNRSGRO-UHFFFAOYSA-N
SMILES: NCC1COc2ccccc2O1
CAS DataBase Reference: 4442 · 4442-59-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 34 · 34-41-37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2735 · 2735
WGK Germany: 3 · 3
RTECS: 3676000 · DF3676000
HazardClass: IRRITANT
HS Code: 2932990090 · 2932990090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3
Toxicity: 60 mg/kg · LDLo intravenous in rabbit: 60mg/kg
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

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: DF3676000
ridadr: 2735
hs_code: 2932990090
Toxicity: LDLo intravenous in rabbit: 60mg/kg
risk_code: 34-41-37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H318-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: Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P302+P352-P305+P351+P338+P310

Chemistry & industry

Applications · 1 item

Uses2-Aminomethyl-1,4-benzodioxane is used in the synthesis of N-substituted (dihydrobenzodioxinyl)methylamine derivatives as D2 antagonists/5-HT1A partial agonists with potential as atypical antipsychotic agents in relation to affinity for α1 adrenoceptors.