Basic information
- CAS
13401-56-4- Standard SMILES
CC(C)(CO)CCl- InChIKey
CAZPRAORHCOIHC-UHFFFAOYSA-N- Molecular formula
- C5H11ClO
- Average molar mass
- 122.59 g/mol
- Monoisotopic mass
- 122.04984265
Names & identifiers
- Preferred name
- 1-Propanol, 3-chloro-2,2-dimethyl-
- IUPAC
- 3-chloro-2,2-dimethylpropan-1-ol
- English name
- 3-Chloro-2,2-dimethyl-1-propanol
- Molecular formula
- C5H11ClO
- Molecular weight
- 122.59
Names & synonyms
1-Propanol, 3-chloro-2,2-dimethyl-EINECS 236-488-9DTXSID5065433NSC 245179RefChem:436270DTXCID60341843-Chloro-2,2-dimethyl-1-propanol13401-56-43-Chloro-2,2-dimethylpropan-1-olIbuprofen Impurity 8MFCD000046843-chloro-2,2-dimethylpropanol
Show more names
DKSI226NISTC13401564Ibuprofen Impurity 70Ibuprofen Impurity 892-dimethyl-1-propanolChloro-2,2-diMethyl-1-3-Chloro-2,2-Dimethyl-1-Propan2,2-Dimethyl-3-chloro-1-propanol
5FQ825URV5NSC-245179NSC245179UNII-5FQ825URV52,2-dimethyl-3-chloropropanolSCHEMBL1032366SCHEMBL6141176CHEMBL2260958
Database identifiers
- CAS
13401-56-4- PubChem CID
- 83407
- DTXSID
DTXSID5065433- ChEMBL
CHEMBL2260958- UNII
- 5FQ825URV5
- EC Number
- 236-488-9
- Nikkaji
- J236.722J
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 52
Physicochemical properties
- Melting point
- 34 · 34-36 °C (lit.)
- Boiling point
- 87 °C/35 · 87 °C/35 mmHg (lit.)
- Density
- 0.9778 · 0.9778 (rough estimate)
- refractive index
- 20 · n20/D 1.45(lit.)
- Flash point
- 160 °F · 160 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump to clear liquid
- pka
- 14.77 · 14.77±0.10(Predicted)
- color
- White or Colorless to Almost white or Almost colorless
- FreezingPoint
- 32 to · 32.0 to 35.0 ℃
- InChI
- InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
- InChIKey
- CAZPRAORHCOIHC-UHFFFAOYSA-N
- SMILES
- C(O)C(C)(C)CCl
- CAS DataBase Reference
- 13401 · 13401-56-4(CAS DataBase Reference)
- FDA UNII
- 5 FQ825URV5 · 5FQ825URV5
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: 1-Propanol, 3-chloro-2,2-dimethyl-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2905599890
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227-H315-H319-H335
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Propanol, 3-chloro-2,2-dimethyl-: ACTIVE
Applications
Uses3-Chloro-2,2-dimethyl-1-propanol has been used in combinatorial preparation of new aroma-impact compounds such as polyfunctional thiols.
General Description3-Chloro-2,2-dimethyl-1-propanol undergoes oxidation with pyridinium chlorochromate to yield 3-chloro-2,2-dimethylpropanal which spontaneously trimerizes to s-trioxane.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Related reactions
10 records
Compound notes
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