Basic information
- CAS
2978-11-2- Standard SMILES
CC(C)N=C(NC(C)C)OCc1ccc([N+](=O)[O-])cc1- InChIKey
FYDMCLCYYCIDMZ-UHFFFAOYSA-N- Molecular formula
- C14H21N3O3
- Average molar mass
- 279.33 g/mol
- Monoisotopic mass
- 279.15829154
Overview
derivatization reagent for the preparation of 4-nitrobenzyl esters of fatty acids; structure
Names & identifiers
- Preferred name
- (4-Nitrophenyl)methyl N,N'-bis(1-methylethyl)carbamimidate
- IUPAC
- (4-nitrophenyl)methyl N,N'-di(propan-2-yl)carbamimidate
- English name
- O-(4-NITROBENZYL)-N,N'-DIISOPROPYLISOUREA
- Molecular formula
- C14H21N3O3
- Molecular weight
- 279.33
Names & synonyms
2978-11-24-Nitrobenzyl 8Carbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl esterO-p-Nitrobenzyl-N,N'-diisopropylisoureaP-nitrobenzyl 8Para-nitrobenzyl 8DTXSID30883545RefChem:525935DTXCID101023068(4-Nitrophenyl)methyl N,N'-bis(1-methylethyl)carbamimidate221-027-64-nitrobenzyl n,n'-diisopropylcarbamimidate
Show more names
NBDIPNBDIO-(p-Nitrobenzyl)-N,N'-diiospropylureaO-(P-NITROPHENYL)-N,N'-DIISOPROPYLUREAO-(P-NITROBENZYL)-N,N'-DIISOPROPYLUREAO-P-NITROBENZYL N,N'-DIISOPROPYLISOUREA1,3-diisopropyl-2-(p-nitrobenzyl)isoureap-Nitrophenyl acyl, N,N-diisopropyl urea
O-(4-Nitrobenzyl)-N,N'-diisopropylisourea(4-nitrophenyl)methyl N,N'-di(propan-2-yl)carbamimidate1,3-Diisopropyl-2-(4-nitrobenzyl)isoureaN,N'-Diisopropyl-O-(4-nitrobenzyl)isoureaMFCD00042046O-p-Nitrobenzyl-N,N'-diisopropylureaN,N'-DIISOPROPYL-O-(4-NITROBENZYL)ISOUREA [FOR HPLC LABELING]AB01889
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 79.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Melting point
- 37 · 37-40 °C
- Boiling point
- 465.1 · 465.1±28.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- almost transparency in Methanol
- form
- powder to crystal
- pka
- 8.78 · 8.78±0.50(Predicted)
- color
- Light yellow to Yellow to Orange
- CAS DataBase Reference
- 2978 · 2978-11-2
- EPA Substance Registry System
- O-p-Nitrobenzyl-N,N'-diisopropylurea (2978-11-2)
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331-H302+H312+H332
- Precautionary statements
- 261 · P261-P280-P301+P310-P311-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501
- Hazard Codes
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
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (97.5%)
Safety data
- F
- 8-10-21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 2
- hs_code
- 2925.29.6000
- risk_code
- 23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- T
- safety_code
- 36/37/39-45
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H301-H311-H331-H302+H312+H332
- Precautionary statements
- P261-P280-P301+P310-P311-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCarbamimidic acid, N,N'-bis(1-methylethyl)-, (4-nitrophenyl)methyl ester: ACTIVE
Suppliers39 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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