Basic information
- CAS
101927-55-3- Standard SMILES
CC(C)(C)c1ccc(C(=O)NCc2ccccc2)cc1- InChIKey
YDWFQKUSPZKUPI-UHFFFAOYSA-N- Molecular formula
- C18H21NO
- Average molar mass
- 267.4 g/mol
- Monoisotopic mass
- 267.16231429
Names & identifiers
- Preferred name
- 4-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamide
- IUPAC
- N-benzyl-4-tert-butylbenzamide
- English name
- N-benzyl-4-tert-butylbenzamide
- Molecular formula
- C18H21NO
- Molecular weight
- 267.37
Names & synonyms
N-benzyl-4-tert-butylbenzamide101927-55-34-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamideDTXSID601245126RefChem:510082DTXCID201675985651-538-3MLS000709104SCHEMBL7113776CHEMBL1517587SCHEMBL28145276YDWFQKUSPZKUPI-UHFFFAOYSA-N
Show more names
Benzamide, 4-(1,1-dimethylethyl)-N-(phenylmethyl)-
HMS2679P13STK068882AKOS000640641SMR000282971[4-(tert-butyl)phenyl]-N-benzylcarboxamideST45186162AG-690/11152190
Database identifiers
- CAS
101927-55-3- PubChem CID
- 809338
- DTXSID
DTXSID601245126- ChEMBL
CHEMBL1517587- EC Number
- 651-538-3
- Nikkaji
- J1.261.507H
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 304
Experimental & physicochemical properties
Solubility<0.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 143 · 143-144 °C(Solv: dichloromethane (75-09-2); hexane (110-54-3))
- Boiling point
- 433.2 · 433.2±34.0 °C(Predicted)
- Density
- 1.039 · 1.039±0.06 g/cm3(Predicted)
- pka
- 15.14 · 15.14±0.46(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H410-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P273-P391-P501
Chemistry & industry
Suppliers2 total
郑州康弗辰医药科技有限公司18210788515; 18210788515 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
1 records
Compound notes
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