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4442-59-5 molecular structure
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2,3-dihydro-1,4-benzodioxin-2-ylmethanamine

ChemBase ID: 14291
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
c12c(OCC(O1)CN)cccc2
Canonical SMILES:
NCC1COc2c(O1)cccc2
InChI:
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

Cite this record

CBID:14291 http://www.chembase.cn/molecule-14291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1,4-benzodioxin-2-ylmethanamine
(2,3-dihydro-1,4-benzodioxin-2-yl)methanamine
IUPAC Traditional name
1,4-benzodioxan-2-methylamine
Synonyms
(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanamine
2,3-dihydro-1,4-benzodioxin-2-ylmethylamine
(2,3-Dihydro-1,4-benzodioxin-2-yl)methylamine
2-(Aminomethyl)-1,4-benzodioxane
2-(Aminomethyl)-2,3-dihydro-1,4-benzodioxine 97%
(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amine
(2,3-Dihydrobenzo-1,4-dioxin-2-yl)methylamine
1,4-Benzodioxane-2-methylamine
2,3-Dihydro-1,4-benzodioxin-2-methanamine
2-Aminomethyl-1,4-benzodioxane
C-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-methylamine
1,4-苯并二噁烷-2-甲胺
2,3-二氢-1,4-苯并二氧-2-甲胺
2-氨甲基-1,4-苯并二噁烷
CAS Number
4442-59-5
EC Number
224-671-6
MDL Number
MFCD00203985
PubChem SID
160977598
24885460
PubChem CID
15053

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1675088  LogD (pH = 7.4) -0.8878898 
Log P 0.7491616  Molar Refractivity 44.6354 cm3
Polarizability 18.002054 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
105-110 °C/3 mmHg expand Show data source
105-110°C/3mm expand Show data source
Density
1.1679 expand Show data source
1.1679 g/mL at 25 °C expand Show data source
Refractive Index
1.5594 expand Show data source
n20/D 1.5594 expand Show data source
Partition Coefficient
0.669 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Corrosive expand Show data source
RTECS
DF3676000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 678848 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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