Basic information
- CAS
13423-73-9- Standard SMILES
CC(C)c1cc(C(=O)O)cc(C(C)C)c1O- InChIKey
WYAZPCLFZZTVSP-UHFFFAOYSA-N- Molecular formula
- C13H18O3
- Average molar mass
- 222.28 g/mol
- Monoisotopic mass
- 222.12559443
Overview
See also: 4-Hydroxy-3,5-bis(propan-2-yl)benzoic acid (annotation moved to).
Names & identifiers
- Preferred name
- 4-Hydroxy-3,5-diisopropylbenzoic acid
- IUPAC
- 4-hydroxy-3,5-di(propan-2-yl)benzoic acid
- English name
- 3,5-Diisopropyl-4-hydroxybenzoic acid
- Molecular formula
- C13H18O3
- Molecular weight
- 222.28
Names & synonyms
4-Hydroxy-3,5-diisopropylbenzoic Acid3,5-Diisopropyl-4-hydroxybenzoic acid4-Hydroxy-3,5-bis(1-methylethyl)benzoic AcidBRN 2582789UNII-79DU6CB34N79DU6CB34NBenzoic acid, 4-hydroxy-3,5-bis(1-methylethyl)-BENZOIC ACID, 3,5-DIISOPROPYL-4-HYDROXY-DTXSID301586044-10-00-00759 (Beilstein Handbook Reference)PROPOFOL IMPURITY N [EP IMPURITY]PROPOFOL IMPURITY N (EP IMPURITY)
Show more names
Propofol－imA3,5-diisopropyl p-hydroxybenzoic acid4-hydroxy-3,5-di(propan-2-yl)benzoicaciPropofol Impurity 14（Propofol EP Impurity N）
RefChem:99174DTXCID108109513423-73-9Propofol 4-Carboxylic AcidPropofol EP impurity N4-hydroxy-3,5-di(propan-2-yl)benzoic acidMFCD00490203Propofol Impurity N
Database identifiers
- CAS
13423-73-9
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Melting point
- 146 °C · 146 °C
- Boiling point
- 343.5 · 343.5±42.0 °C(Predicted)
- Density
- 1.108 · 1.108±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Heated), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.65 · 4.65±0.10(Predicted)
- color
- White to Off-White
- Major Application
- pharmaceutical small molecule
- InChI
- InChI=1S/C13H18O3/c1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3,(H,15,16)
- InChIKey
- WYAZPCLFZZTVSP-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(C(C)C)=C(O)C(C(C)C)=C1
- FDA UNII
- 79 DU6CB34N · 79DU6CB34N
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H319-H335
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2
- Precautionary statements
- P261-P264-P271-P280-P304+P340+P312-P305+P351+P338-P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
UsesPropofol 4-Carboxylic Acid (Propofol EP Impurity N) is a related compound of Propofol (P829750), as an antioxidant.
UsesPropofol 4-Carboxylic acid is a related compound of Propofol (P829750), as an antioxidant.
Upstream & downstream products
Upstream raw materials
Suppliers97 total
天津始加生物医药科技有限公司15022261580 · [email protected]
宁波君龙新材料有限公司0574 88552218 18969899212 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
广州隽沐生物科技股份有限公司
Related reactions
9 records
Compound notes
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