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4-Cyanobenzoyl chloride

4-Cyanobenzoyl chloride structure

CAS No:
6068-72-0
Formula:
C8H4ClNO
Chemical Name:
4-Cyanobenzoyl chloride
Synonyms:
Benzoyl chloride,4-cyano-;Benzoyl chloride,p-cyano-;4-Cyanobenzoyl chloride;p-Cyanobenzoyl chloride;4-Cyanobenzoic acid chloride
Categories:
Chemical Reagents > Organic Reagents

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Description

almost white to beige crystalline powder

4-Cyanobenzoyl chloride Basic Attributes

Molecular Weight：

165.58

Exact Mass：

165.58

BRN：

386729

EC Number：

228-005-5

UNII：

2577FDE7A8

DSSTox ID：

DTXSID80209493

HScode：

2926909090

Characteristics

PSA：

40.9

XLogP3：

2.5

Appearance：

Almost white to beige Crystalline Powder

Density：

1.3±0.1 g/cm3

Melting Point：

65 °C

Boiling Point：

160-161 °C @ Press: 25 Torr

Flash Point：

128.9±22.6 °C

Refractive Index：

1.568

Water Solubility：

Reacts with water.

Storage Conditions：

Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area. Store protected from moisture.

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 3261 8/PG 2

wgk germany：

hazard class code：

safety instructions：

26-36/37/39-45-24/25

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H314

GHS Classification：

|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 50 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Cyanobenzoyl chloride Use and Manufacturing

4-Cyanobenzoic acid (5) (30.00 g, 203.90 mmol) was added to thionyl chloride (29.11 g, 244.68 mmol) in batches with magnetic stirring. Then, three drops of DMF were added to the solution. The reaction mixture was heated to reflux and stirred for 1.5 h (monitored by TLC). The solution was distilled at 235 °C to yield a white solid; yield 98percent (5.50 g); m.p. 67.2–68.2 °C; 1H NMR (600 MHz, DMSO-d6): δ 8.06 (d, J = 7.8 Hz, 2 H), 7.96 (d, J = 7.8 Hz, 2 H). 13C NMR(151 MHz, DMSO-d6): δ 165.9, 134.7, 132.6, 129.9, 118.1, 115.1. IR (KBr, νmax/cm–1): 3101, 3051, 2229, 1772, 1739, 1597, 1401, 1287, 1211, 1167, 896, 851, 634. HR-MS (ESI) m/z: [M+H]+ calcd for C8H4ClNO+H+166.0053; found 166.0054.4-Cyanobenzoic acid (2.0 g, 13.6 mmol) was dissolved in dichloromethane (20 mL) at 0 ° C and oxalyl chloride (3.58, 27.611111101) was slowly added dropwise with the addition dropwise to 25 ° C : For 3 hours and concentrated to give the product (2.18, 93.3percent yield)Example 64

Computed Properties

Molecular Weight:165.57
XLogP3:2.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:164.9981414
Monoisotopic Mass:164.9981414
Topological Polar Surface Area:40.9
Heavy Atom Count:11
Complexity:197
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Dimethylformamide

Oxalyl chloride

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