4-(dimethylamino)benzoyl chloride

• ChemBase ID: 63649
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c1cc(ccc1N(C)C)C(=O)Cl
• Canonical SMILES: CN(c1ccc(cc1)C(=O)Cl)C
• InChI: InChI=1S/C9H10ClNO/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3
• InChIKey: UGJDXRVQCYBXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)benzoyl chloride
• IUPAC Traditional name: 4-(dimethylamino)benzoyl chloride
• Synonyms: 4-Dimethylaminobenzoyl chloride; 4-(Dimethylamino)benzoyl chloride; 4-Dimethylaminobenzoyl chloride; 4-(Dimethylamino)benzoyl chloride; 4-二甲氨基苯甲酰氯

Database IDs

• CAS Number: 4755-50-4
• MDL Number: MFCD00236039
• Beilstein Number: 1100858
• PubChem SID: 162029388; 24874533
• PubChem CID: 4400782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2707832
• LogD (pH = 7.4): 2.2721844
• Log P: 2.2722023
• Molar Refractivity: 51.6013 cm^3
• Polarizability: 18.899502 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-148°C; 145-149 °C(lit.); 146-150 °C; 147-148°C°C
• Boiling Point: 180°C°C

Safety Information

• Storage Warning: Corrosive/Store under inert gas/Moisture Sensitive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: >95%; ≥99.0% (HPLC); 97%; 99.0-101.0% (AT)
• Grade: for HPLC derivatization
• Suitability: complies for LC-MS
• Linear Formula: (CH3)2NC6H4COCl

DETAILS

Sigma Aldrich - 526118

General description
Material is reported to be very moisture sensitive. Handle under an inert atmosphere
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 67954

General description
Material is reported to be very moisture sensitive. Handle under an inert atmosphere