3-(1,3-Dioxan-2-yl)aniline
Basic information
- CAS
168551-56-2- Standard SMILES
Nc1cccc(C2OCCCO2)c1- InChIKey
LOIMKZYNBRCYDN-UHFFFAOYSA-N- Molecular formula
- C10H13NO2
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.09462866
Names & identifiers
- Preferred name
- 3-(1,3-Dioxan-2-yl)aniline
- IUPAC
- 3-(1,3-dioxan-2-yl)aniline
- English name
- 3-(1,3-DIOXAN-2-YL)ANILINE
- Molecular formula
- C10H13NO2
- Molecular weight
- 179.22
Names & synonyms
3-(1,3-Dioxan-2-yl)aniline168551-56-2DTXSID30345057RefChem:273123DTXCID30296131[3-(1,3-dioxan-2-yl)phenyl]amine3-(1,3-dioxan-2-yl)phenylamineMFCD02853017TimTec1_004121SCHEMBL1936929HMS1545L073-(1,3-Dioxan-2-yl)aniline #
Show more names
BAS 04850476ZINC00269737AG-205/40650428BUTTPARK 99\57-91TIMTEC-BB SBB0054053-(1,3-Dioxan-2-yl)aniline97%3-(1,3-Dioxan-2-yl)aniline 97%
ALBB-025551SBB005405AKOS003273132Benzenamine, 3-(1,3-dioxan-2-yl)-LS-08618ST057504CS-0447804H35194
Database identifiers
- CAS
168551-56-2- PubChem CID
- 601607
- DTXSID
DTXSID30345057- EC Number
- 108-761-1
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Melting point
- 75 °C · 75 °C
- Boiling point
- 141 °C · 141 °C(Press: 1.5 Torr)
- Density
- 1.156 · 1.156±0.06 g/cm3(Predicted)
- pka
- 4.41 · 4.41±0.10(Predicted)
- form
- solid
- InChI
- 1S/C10H13NO2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1,3-4,7,10H,2,5-6,11H2
- InChIKey
- LOIMKZYNBRCYDN-UHFFFAOYSA-N
- SMILES
- NC1=CC=CC(C2OCCCO2)=C1
- CAS DataBase Reference
- 168551 · 168551-56-2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xi,Xn
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2932990090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P271-P280
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
2 records
Compound notes
Loading…