Benzoic acid, 4-(1,1-dimethylethyl)-, hydrazide

4-TERT-BUTYLBE · AKOS BBS-00004509 · BUTTPARK 44\03-79 · Butylbenzhydrazide · 4-tert-Butylbenzhydr · LABOTEST-BB LT00454438 · 4-t-Butylbenzhydrazide · 4-TERT-BUTYLBENZHYRAZIDE

https://huagongshe.com/en/chemical/123513

Benzoic acid, 4-(1,1-dimethylethyl)-, hydrazide molecular structure

Identifiers & Physical Properties

CAS No.	43100-38-5
Molecular formula	C11H16N2O
Average molar mass	192.26 g/mol
Monoisotopic mass	192.12626313 g/mol
SMILES	CC(C)(C)c1ccc(C(=O)NN)cc1
InChIKey	XYUFQWDLRLHUPB-UHFFFAOYSA-N
PubChem CID	123513
EC No.	256-090-9
DTXSID	DTXSID7074747

Chemical & Physical Properties

XLogP	2
Topological polar surface area	55.1
Hydrogen bond donors	2
Hydrogen bond acceptors	2
Rotatable bonds	2
Heavy atoms	14
Formal charge	0
Complexity	200
Physical Description	Dry Powder
Melting point	120-127 °C(lit.)
Density	1.046±0.06 g/cm3(Predicted)
Storage conditions	Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
Solubility	soluble in Methanol
Physical state	powder to crystal
pKa (acidity coefficient)	12.82±0.10(Predicted)
Color	White to Almost white
BRN	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	43100-38-5(CAS DataBase Reference)
FDA UNII	BE762NHT78
NIST Chemistry Reference	4-Tert-butylbenzoic acid hydrazide(43100-38-5)
EPA Substance Registry System	Benzoic acid, 4-(1,1-dimethylethyl)-, hydrazide (43100-38-5)
UNSPSC Code	12352100
NACRES	NA.22
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H302+H312+H332-H315-H319-H335
GHS precautionary statements	P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Target organs	Respiratory system
Hazard symbols	Xi,Xn
Risk statements (R)	36/37/38-20/21/22
Safety statements (S)	24/25-36/37-26-37
Water hazard class (WGK)	3
TSCA inventory status	TSCA listed
Hazard class	IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Customs code	29280000
Storage class	11 - Combustible Solids

Safety & Regulations

GHS precautionary statements
GHS classification	WarningH302 (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.
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 Categories	Acute Tox. 4 (88.6%)
Water hazard class (WGK)	3
TSCA inventory status	TSCA listed
Customs code	29280000
Risk statements (R)	36/37/38-20/21/22
Signal word	Warning
GHS pictogram	GHS07
Hazard symbols	Xi,Xn
Safety statements (S)	24/25-36/37-26-37
Hazard class	IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Storage class	11 - Combustible Solids
Target organs	Respiratory system
GHS hazard statements	H302+H312+H332-H315-H319-H335

Applications & Uses

Uses

4-tert-Butylbenzoic hydrazide was used in the synthesis of 2-(2-methylphenyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole.