Basic information
- CAS
3939-25-1- Standard SMILES
CC(C)c1ccc(C=Nc2ccc(C(=O)O)cc2)cc1- InChIKey
ZOEAKFKAMYYVRC-UHFFFAOYSA-N- Molecular formula
- C17H17NO2
- Average molar mass
- 267.32 g/mol
- Monoisotopic mass
- 267.12592879
Names & identifiers
- Preferred name
- 4-Carboxy-N-(4-isopropylbenzylidene)aniline
- IUPAC
- 4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid
- English name
- 4-Carboxy-N-(4-isopropylbenzylidene)aniline
- Molecular formula
- C17H17NO2
- Molecular weight
- 267.32
Names & synonyms
4-CARBOXY-N-(4-ISOPROPYLBENZYLIDENE)ANILINE3939-25-1RefChem:520675664-913-14-[(4-Isopropyl-benzylidene)-amino]-benzoic acidMaybridge1_0036474-[(4-propan-2-ylphenyl)methylideneamino]benzoic acidOprea1_358777HMS551N17AKOS022101110Benzoic acid, 4-[[[4-(1-methylethyl)phenyl]methylene]amino]-
Database identifiers
- CAS
3939-25-1- PubChem CID
- 707359
- EC Number
- 664-913-1
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Melting point
- 245 °C · 245 °C
- Boiling point
- 438 · 438.0±38.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- pka
- 4.77 · 4.77±0.10(Predicted)
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P391-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H410
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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