Basic information
- CAS
101937-42-2- Standard SMILES
O=C(O)C1CCCCC1C(=O)Nc1ccc(Br)cc1- InChIKey
DHUJMLNQJBLMFX-UHFFFAOYSA-N- Molecular formula
- C14H16BrNO3
- Average molar mass
- 326.19 g/mol
- Monoisotopic mass
- 325.03136
Names & identifiers
- Preferred name
- 4'-Bromohexahydrophthalanilic acid
- IUPAC
- 2-[(4-bromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
- English name
- 2-[(4-bromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
- Molecular formula
- C14H16BrNO3
- Molecular weight
- 326.19
Names & synonyms
101937-42-24'-BROMOHEXAHYDROPHTHALANILIC ACIDRefChem:506014665-989-92-[(4-bromophenyl)carbamoyl]cyclohexane-1-carboxylic acid2-((4-Bromophenyl)carbamoyl)cyclohexane-1-carboxylic acidUNM0000035323012-((4-Bromophenyl)carbamoyl)cyclohexanecarboxylic acid2-[(4-bromophenyl)carbamoyl]cyclohexanecarboxylic acidNSC203853Oprea1_351232cid_306178
Show more names
Cyclohexanecarboxylic acid, 2-[[(4-bromophenyl)amino]carbonyl]-
SCHEMBL7824367CHEMBL1560428BDBM40403AKOS000735627AKOS016196688NSC-203853CS-0291072EU-0038884
Database identifiers
- CAS
101937-42-2- PubChem CID
- 306178
- ChEMBL
CHEMBL1560428- EC Number
- 665-989-9
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Boiling point
- 540.3 · 540.3±45.0 °C(Predicted)
- Density
- 1.527 · 1.527±0.06 g/cm3(Predicted)
- pka
- 4.48 · 4.48±0.28(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H413-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H413-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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