CAS 23095-05-8 5-Bromo-2-methoxybenzene-1-sulfonyl chloride (HCID 520020)

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Basic information

CAS: 23095-05-8
Standard SMILES: COc1ccc(Br)cc1S(=O)(=O)Cl
InChIKey: IXSBNNRUQYYMRM-UHFFFAOYSA-N
Molecular formula: C7H6BrClO3S
Average molar mass: 285.54 g/mol
Monoisotopic mass: 283.89095483

Names & identifiers

Preferred name: 5-Bromo-2-methoxybenzene-1-sulfonyl chloride
IUPAC: 5-bromo-2-methoxybenzenesulfonyl chloride
English name: 5-BROMO-2-METHOXYBENZENESULFONYL CHLORIDE
Molecular formula: C7H6BrClO3S
Molecular weight: 285.54

Names & synonyms

5-Bromo-2-Methoxybenzene-1-Sulfonyl ChlorideRefChem:533299625-262-95-Bromo-2-methoxybenzenesulfonyl chloride23095-05-8Benzenesulfonyl chloride, 5-bromo-2-methoxy-MFCD000517685-Bromo-2-methoxybenzenesulphonyl chloride5-Bromo-2-methoxy-benzenesulfonyl chloride5-BROMO-2-METHOXYBENZENESULFONYLCHLORIDESCHEMBL47015SCHEMBL29902299

Show more names

BUTTPARK 100\07-655-Bromo-2-methoxy-benzenesulfonyl chl2-methoxy-5-bromobenzenesulfonyl chloride5-BROMO-2-METHOXYBENZENE-1-SULPHONYL CHLORIDE5-Bromo-2-methoxybenzenesulfonyl Chloride >4-BroMo-2-(Methyloxy)benzenesulfonyl chloride

DTXSID30334224ALBB-027022STR07951SBB081969AKOS001427854(5-bromo-2-methoxyphenyl)chlorosulfoneCS-W0100235-bromo-2methoxybenzenesulfonyl chloride

Database identifiers

CAS: 23095-05-8
PubChem CID: 520020

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 261

Physicochemical properties

Melting point: 115 · 115-118 °C (lit.)
Boiling point: 362.3 · 362.3±32.0 °C(Predicted)
Density: 1.717 · 1.717
storage temp.: 2 · 2-8°C
form: powder to crystal
color: White to Almost white
Sensitive: Moisture Sensitive
BRN: 3093014 · 3093014
InChI: 1S/C7H6BrClO3S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,1H3
InChIKey: IXSBNNRUQYYMRM-UHFFFAOYSA-N
SMILES: COc1ccc(Br)cc1S(Cl)(=O)=O
CAS DataBase Reference: 23095 · 23095-05-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29093090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemistry & industry

Applications · 2 items

Uses5-Bromo-2-methoxybenzenesulfonyl chloride may be used in the preparation of the following 1-bromo-3-heteroarylbenzene derivatives:2-(5-bromo-2-methoxyphenyl)benzofuran2-(5-bromo-2-methoxyphenyl)-1-methylpyrrole2-(5-bromo-2-methoxyphenyl)benzoxazoleIt may also be used to synthesize N-(4-ethylbenzoyl)-2-methoxybenzenesulfonamide

General Description5-Bromo-2-methoxybenzenesulfonyl chloride is a benzenesulfonyl chloride derivative.