4-tert-butylbenzohydrazide

• ChemBase ID: 52305
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(c1ccc(cc1)C(C)(C)C)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)C(C)(C)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzohydrazide
• IUPAC Traditional name: 4-tert-butylbenzohydrazide
• Synonyms: 4-tert-Butylbenzhydrazide; 4-tert-Butylbenzoic hydrazide; 4-(tert-butyl)benzene-1-carbohydrazide; 4-tert-Butylbenzohydrazide; 4-tert-Butylbenzhydrazide; 4-(tert-Butyl)benzohydrazide; 4-叔丁基苯甲酰肼; 4-叔丁基苯肼

Database IDs

• CAS Number: 43100-38-5
• EC Number: 256-090-9
• MDL Number: MFCD00014763
• Beilstein Number: 1104663
• PubChem SID: 162057068; 24850234
• PubChem CID: 123513

CALCULATED PROPERTIES

• Acid pKa: 14.604446
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.07154
• LogD (pH = 7.4): 2.072455
• Log P: 2.0724666
• Molar Refractivity: 58.2864 cm^3
• Polarizability: 21.870918 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-127 °C(lit.); 126-128°C; 127-131°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Linear Formula: (CH3)3CC6H4CONHNH2

DETAILS

Sigma Aldrich - 168114

Packaging
5, 25 g in glass bottle