Basic information
- CAS
22791-64-6- Standard SMILES
Nc1ccc2c(c1)COCO2- InChIKey
MUSIFRYVOVSNMY-UHFFFAOYSA-N- Molecular formula
- C8H9NO2
- Average molar mass
- 151.16 g/mol
- Monoisotopic mass
- 151.06332853
Overview
4,5-Dihydro-1,3-benzodioxine-6-amine is a benzodioxine.
Names & identifiers
- Preferred name
- 1,3-Benzodioxan, 6-amino-
- IUPAC
- 4H-1,3-benzodioxin-6-amine
- English name
- 4,5-Dihydro-1,3-benzodioxine-6-amine
- Molecular formula
- C8H9NO2
- Molecular weight
- 151.16
Names & synonyms
22791-64-61,3-Benzodioxan, 6-amino-DTXSID80177340RefChem:217813DTXCID80998314H-1,3-benzodioxin-6-amine4H-benzo[d][1,3]dioxin-6-amine4,5-dihydro-1,3-benzodioxine-6-amine2H,4H-benzo[e]1,3-dioxin-6-ylamine2,4-dihydro-1,3-benzodioxin-6-amineOprea1_288103orb3029799
Show more names
TIMTEC-BB SBB0067541,3-benzodioxine-6-amine4,5-Dihydro-1,3-Benzodioxo-6-amine
SCHEMBL1167973SCHEMBL70073891,3-Benzodioxan, 6-amino-,CHEBI:194716MUSIFRYVOVSNMY-UHFFFAOYSA-N2H,4H-1,3-Benzodioxin-6-amineFr16747MFCD00047632
Database identifiers
- CAS
22791-64-6- PubChem CID
- 140959
- DTXSID
DTXSID80177340- ChEBI
CHEBI:194716- Nikkaji
- J578.556A
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Melting point
- 69 °C · 69 °C
- Boiling point
- 339.4 · 339.4±42.0 °C(Predicted)
- Density
- 1.253 · 1.253±0.06 g/cm3(Predicted)
- pka
- 4.96 · 4.96±0.20(Predicted)
- form
- solid
- InChI
- 1S/C8H9NO2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-3H,4-5,9H2
- InChIKey
- MUSIFRYVOVSNMY-UHFFFAOYSA-N
- SMILES
- NC1=CC(COCO2)=C2C=C1
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers16 total
武汉誉祥医药科技有限公司13971275651 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
河南阿尔法化工有限公司0371-55051623 18137891487 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
武汉爱默尔特科技有限公司027-888-4366503 13986279625 · [email protected]
河南伊诺凯新材料有限公司15565215982 15565215982 · [email protected]
重庆卡兰医药有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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