3-fluorobenzohydrazide

• ChemBase ID: 7947
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: c1ccc(cc1C(=O)NN)F
• Canonical SMILES: NNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C7H7FN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
• InChIKey: UUISEXNUHLZEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzohydrazide
• IUPAC Traditional name: 3-fluorobenzohydrazide
• Synonyms: 3-Fluorobenzoic hydrazide; 3-Fluorobenzhydrazide 98%; 3-Fluorobenzhydrazide; 3-氟苯甲酰肼

Database IDs

• CAS Number: 499-55-8
• MDL Number: MFCD00060561
• PubChem SID: 160971254; 24878151
• PubChem CID: 351640

CALCULATED PROPERTIES

• Acid pKa: 13.76642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.66929114
• LogD (pH = 7.4): 0.6701018
• Log P: 0.6701124
• Molar Refractivity: 39.8369 cm^3
• Polarizability: 14.311773 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-139°C; 139-143 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H4CONHNH2

DETAILS

Sigma Aldrich - 536326

Packaging
1 g in glass bottle