Basic information
- CAS
5665-94-1- Standard SMILES
Cc1cc(Cl)c(C(C)C)cc1O- InChIKey
AFFXNOIULZQAML-UHFFFAOYSA-N- Molecular formula
- C10H13ClO
- Average molar mass
- 184.66 g/mol
- Monoisotopic mass
- 184.0654927
Overview
structure
Names & identifiers
- Preferred name
- 4-Chloro-2-methyl-5-(1-methylethyl)phenol
- IUPAC
- 4-chloro-2-methyl-5-propan-2-ylphenol
- English name
- LABOTEST-BB LT00233115
- Molecular formula
- C10H13ClO
- Molecular weight
- 184.66
Names & synonyms
Chlorcarvacrol5665-94-1CarvaseptMCITchlorocarvacrol4-Chloro-2-methyl-5-(1-methylethyl)phenolPhenol, 4-chloro-2-methyl-5-(1-methylethyl)-NSC-261305EL163606QDTXSID40205219chlor-carvacrolRefChem:574746
Show more names
NSC 26130Chrolcarvacrol5-Chlorcarvacrol5-chloro-carvacroLABOTEST-BB LT00233115
DTXCID90127710227-122-9Monochloroisothymol4-chloro-2-methyl-5-(propan-2-yl)phenol4-CHLORO-5-ISOPROPYL-2-METHYLPHENOL4-chloro-2-methyl-5-propan-2-ylphenolCARVACROL, 5-CHLORO-5-Chlorocarvacrol
Database identifiers
- CAS
5665-94-1- PubChem CID
- 21874
- DTXSID
DTXSID40205219- ChEMBL
CHEMBL5591097- UNII
- 5EL163606Q
- EC Number
- 227-122-9
- Nikkaji
- J27.288D
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Boiling point
- 263.92 °C · 263.92°C (rough estimate)
- Density
- 1.0639 · 1.0639 (rough estimate)
- refractive index
- 1.522 · 1.5220 (estimate)
- pka
- 9.95 · 9.95±0.23(Predicted)
- FDA UNII
- 5 EL163606Q · 5EL163606Q
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 Information4-Chloro-5-isopropyl-2-methylphenol: Does not have an individual approval but may be used under an appropriate group standard
Chemistry & industry
Uses & manufacturing
UsesUse (kg; approx.) in Germany (2009): >25
Suppliers15 total
杭州品高化工有限公司0571-87658025 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
湖北阡陌生物科技有限公司0711-3812399 18062309155 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
山东聚耀生物科技有限公司13805319788 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
Related reactions
1 records
Compound notes
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