Basic information
- CAS
43100-38-5- Standard SMILES
CC(C)(C)c1ccc(C(=O)NN)cc1- InChIKey
XYUFQWDLRLHUPB-UHFFFAOYSA-N- Molecular formula
- C11H16N2O
- Average molar mass
- 192.26 g/mol
- Monoisotopic mass
- 192.12626313
Names & identifiers
- Preferred name
- Benzoic acid, 4-(1,1-dimethylethyl)-, hydrazide
- IUPAC
- 4-tert-butylbenzohydrazide
- English name
- 4-tert-Butylbenzhydrazide
- Molecular formula
- C11H16N2O
- Molecular weight
- 192.26
Names & synonyms
43100-38-54-tert-ButylbenzohydrazideBenzoic acid, 4-(1,1-dimethylethyl)-, hydrazidep-tert-ButylbenzohydrazideEINECS 256-090-9DTXSID7074747RefChem:565863DTXCID3040229256-090-94-tert-Butylbenzhydrazide4-(tert-Butyl)benzohydrazide4-tert-Butylbenzoic hydrazide
Show more names
4-TERT-BUTYLBEAKOS BBS-00004509BUTTPARK 44\03-79Butylbenzhydrazide4-tert-ButylbenzhydrLABOTEST-BB LT00454438
4-tert-butylbenzhyrazide4-tert-Butylbenzoic acid hydrazideMFCD000147634-(tert-butyl)benzenecarbohydrazide4-t-Butylbenzhydrazide4-t-butyl-benzhydrazideMaybridge1_008514p-(t-butyl)-benzhydrazide
Database identifiers
- CAS
43100-38-5- PubChem CID
- 123513
- DTXSID
DTXSID7074747- UNII
- BE762NHT78
- EC Number
- 256-090-9
- Nikkaji
- J30.697E
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 200
Experimental & physicochemical properties
Physical DescriptionDry Powder
Physicochemical properties
- Melting point
- 120 · 120-127 °C(lit.)
- Density
- 1.046 · 1.046±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 12.82 · 12.82±0.10(Predicted)
- color
- White to Almost white
- BRN
- 1104663 · 1104663
- InChI
- InChI=1S/C11H16N2O/c1-11(2,3)9-6-4-8(5-7-9)10(14)13-12/h4-7H,12H2,1-3H3,(H,13,14)
- InChIKey
- XYUFQWDLRLHUPB-UHFFFAOYSA-N
- SMILES
- C(NN)(=O)C1=CC=C(C(C)(C)C)C=C1
- CAS DataBase Reference
- 43100 · 43100-38-5(CAS DataBase Reference)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Benzoic acid, 4-(1,1-dimethylethyl)-, hydrazide is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-(1,1-dimethylethyl)-, hydrazide are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 4 (88.6%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29280000
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 24/25-36/37-26-37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Industry UsesIntermediate
General Manufacturing Information
Photographic Film, Paper, Plate, and Chemical Manufacturing
Benzoic acid, 4-(1,1-dimethylethyl)-, hydrazide: ACTIVE
Applications
Uses4-tert-Butylbenzoic hydrazide was used in the synthesis of 2-(2-methylphenyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
Related reactions
6 records
Compound notes
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