Basic information
- CAS
42288-16-4- Standard SMILES
CC(C)(CC(=O)O)c1ccc(Cl)cc1- InChIKey
GLJZKNOAPGCBHC-UHFFFAOYSA-N- Molecular formula
- C11H13ClO2
- Average molar mass
- 212.67 g/mol
- Monoisotopic mass
- 212.0604073
Names & identifiers
- Preferred name
- Hydrocinnamic acid, p-chloro-beta,beta-dimethyl-
- IUPAC
- 3-(4-chlorophenyl)-3-methylbutanoic acid
- English name
- 3-(4-chlorophenyl)-3-methyl-butanoic acid
- Molecular formula
- C11H13ClO2
- Molecular weight
- 212.67
Names & synonyms
42288-16-4BRN 2259486HYDROCINNAMIC ACID, p-CHLORO-beta,beta-DIMETHYL-p-Chloro-beta,beta-dimethyl-hydrocinnamic acidDTXSID801951203-09-00-02514 (Beilstein Handbook Reference)RefChem:348326DTXCID901176113-(4-chlorophenyl)-3-methylbutanoic acid3-(4-CHLOROPHENYL)-3-METHYL-BUTANOIC ACIDMFCD00672909Benzenepropanoic acid,4-chloro-b,b-dimethyl-
Show more names
Benzenepropanoic acid, 4-chloro-β,β-dimethyl-
SCHEMBL987076AKOS0023923623-(4-chlorophenyl)-3-methylbutanoicacidDA-05951NS-02417SY117584CS-0273014G74708
Database identifiers
- CAS
42288-16-4- PubChem CID
- 39173
- DTXSID
DTXSID80195120- Nikkaji
- J59.899B
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Boiling point
- 318.6 · 318.6±17.0 °C(Predicted)
- Density
- 1.186 · 1.186±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4 · 4+-.0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
- EWG's Food Scores
- 1 · 1
- HS Code
- 2916399090 · 2916399090
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
- hs_code
- 2916399090
Chemistry & industry
Suppliers6 total
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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