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3-Bromophthalide

3-Bromophthalide structure

CAS No:
6940-49-4
Formula:
C8H5BrO2
Chemical Name:
3-Bromophthalide
Synonyms:
1(3H)-Isobenzofuranone,3-bromo-;Phthalide,3-bromo-;1(3H)-Isobenzofuranone,3-bromo-,(±)-;3-Bromo-1(3H)-isobenzofuranone;Phthalidyl bromide;3-Bromophthalide;(±)-3-Bromophthalide;(±)-3-Bromo-1(3H)-isobenzofuranone;NSC 60137;3-Bromo-3H-isobenzofuran-1-one;3-Bromo-3H-2-benzofuran-1-one;3-Bromo-1,3-dihydro-2-benzofuran-1-one;75289-01-9
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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3-Bromophthalide Basic Attributes

Molecular Weight：

213.03

Exact Mass：

213.03

EC Number：

230-084-6

NSC Number：

60137

HScode：

2932209090

Characteristics

PSA：

26.3

XLogP3：

1.9

Appearance：

white crystal

Density：

1.8±0.1 g/cm3

Melting Point：

78 °C

Boiling Point：

114-116 °C @ Press: 0.3 Torr

Flash Point：

139.4±27.9 °C

Refractive Index：

1.639

Safety Information

hazard class code：

38-41

safety instructions：

26-36/37/39

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory.

3-Bromophthalide Use and Manufacturing

Methods of Manufacturing

Step (1) Bromination of phthalide (2.0 g, 14.71 mmol) was performed usingNBS (2.62 g, 14.71 mmol) containing a catalytic amount of AIBN (120 mg, 0.74 mmol) in dry CCl4 (50 mL)at reflux for 2 h to afford bromo compound 1a1a as a brown solid (2.56 g, 81percent). m.p. 79-81 C (Lit.1b 74-80oC). 1H NMR (300 MHz, CDCl3): = 7.84 (d, J = 7.5 Hz, 1 H, ArH), 7.72 (d, J = 7.5 Hz, 1 H, ArH), 7.57 (d, J= 7.8 Hz, 2 H, ArH), 7.34 (s, 1 H, CH) ppm. 13C NMR (75 MHz, CDCl3): = 167.4, 148.8, 135.3, 131.0, 125.9, 124.0, 123.6, 74.7 ppm.Isobenzofuran-1(3H)-one (3.0 g, 22.366 mmol), NBS (4.38 g, 24.603 mmol) and AIBN (367 mg, 2.237 mmol) were diluted in dry benzene and heated to 75°C for 2.5 h. The mixture was cooled to room temperature for overnight, filtered, and the residue was washed with benzene. The filtrate was concentrated in vacuo to provide a crude product, which was recrystallized from cyclohexane to give 3 as an off-white solid. 79.8percent yield; mp: 79-82°C. (lit.

Uses

Mainly used in pharmaceutical intermediates

Manufacturing Info：

1(3H)-Isobenzofuranone, 3-bromo-: INACTIVE

Computed Properties

Molecular Weight:213.03
XLogP3:1.9
Hydrogen Bond Acceptor Count:2
Exact Mass:211.94729
Monoisotopic Mass:211.94729
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:181
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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