2,3-Dihydro-1,4-benzodioxin-6-methylamine

HCID 87102CAS 17413-10-4

Substructure search Find similar structures

Basic information

Standard SMILES: NCc1ccc2c(c1)OCCO2
InChIKey: FUDYRLUSXBRPIA-UHFFFAOYSA-N
Molecular formula: C9H11NO2
Average molar mass: 165.19 g/mol
Monoisotopic mass: 165.07897859

Names & identifiers

Preferred name: 2,3-Dihydro-1,4-benzodioxin-6-methylamine
IUPAC: 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine
English name: 2,3-DIHYDRO-1,4-BENZODIOXIN-6-YLMETHYLAMINE
Molecular formula: C9H11NO2
Molecular weight: 165.19

Names & synonyms

17413-10-42,3-Dihydro-1,4-benzodioxin-6-methylamineDTXSID80169765EINECS 241-440-52,3-Dihydro-1,4-benzodioxin-6-methanamineRefChem:442172DTXCID9092256241-440-5(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)methanamine2,3-Dihydro-1,4-benzodioxin-6-ylmethylamine1,4-benzodioxin-6-methanamine, 2,3-dihydro-2,3-dihydro-1,4-benzodioxin-6-ylmethanamine

Show more names

Compound Fr14522BUTTPARK 95\50-64RARECHEM AL BW 17442,3-Dihydro-1,4-benzodiacin-6-ylMethylaMine

6-(Aminomethyl)-1,4-benzodioxaneMFCD026776843,4-Ethylenedioxybenzylamine1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine1,4-Benzodioxin-6-methanamine,2,3-dihydro-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amine(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine3-Fluor-salicylald

Database identifiers

CAS: 17413-10-4
PubChem CID: 87102
DTXSID: DTXSID80169765
ChEMBL: CHEMBL4579007
UNII: VY2VGK4A37
EC Number: 241-440-5
Nikkaji: J287.043F

Properties

Computed structural properties

XLogP: 0.7
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

Boiling point: 109 °C · 109 °C
Density: 1.194 · 1.194±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: liquid
pka: 9.31 · 9.31±0.29(Predicted)
color: Yellow
InChI: 1S/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2
InChIKey: FUDYRLUSXBRPIA-UHFFFAOYSA-N
SMILES: NCc1ccc2OCCOc2c1
CAS DataBase Reference: 17413 · 17413-10-4(CAS DataBase Reference)
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 271 · P271-P260-P280
Hazard Codes: Xi
Risk Statements: 34 · 34-41
Safety Statements: 26 · 26-36/37/39-39
RIDADR: 2735 · 2735
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2932990090 · 2932990090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Eye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.