4-Bromobenzenesulfonic acid

HCID 78717

Notes Reactions

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Basic information

CAS: 138-36-3
Standard SMILES: O=S(=O)(O)c1ccc(Br)cc1
InChIKey: PXACTUVBBMDKRW-UHFFFAOYSA-N
Molecular formula: C6H5BrO3S
Average molar mass: 237.07 g/mol
Monoisotopic mass: 235.91428

Names & identifiers

Preferred name: 4-Bromobenzenesulfonic acid
IUPAC: 4-bromobenzenesulfonic acid
English name: 4-Bromobenzenesulfonic acid monohydrate
Molecular formula: C6H5BrO3S
Molecular weight: 237.07

Names & synonyms

4-bromobenzenesulfonic acid138-36-3NV4H9SM8VTRefChem:1070429Benzenesulfonic acid, 4-bromo-4-bromobenzene-1-sulfonic acidp-bromobenzenesulfonic acidMFCD049721064-Bromo-benzenesulfonic acid4-bromobenzenesulfonicacid4-bromophenylsulfonic acid4-Bromobenzenesulphonic acid

Show more names

4-BROMOBENZENESULFONIC4-bromobenzenesulfonylacidp-Bromophenylsulfonic acidbromo-benzene sulfonic acid4-Bromobenzenesulfonic acid monohydrate

SCHEMBL196704-bromanylbenzenesulfonic acidSCHEMBL546906Benzenesulfonic acid, p-bromo-Benzenesulfonic acid, 4-?bromo-PXACTUVBBMDKRW-UHFFFAOYSA-NAKOS015891441AS-75763

Database identifiers

CAS: 138-36-3
PubChem CID: 78717
UNII: NV4H9SM8VT
Nikkaji: J94.959K

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 210

Physicochemical properties

Melting point: 90 · 90-93 °C(lit.)
Density: 1.846 · 1.846
refractive index: 1.615 · 1.6150 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: -0.83 · -0.83±0.50(Predicted)
Appearance: White to off-white Solid
Water Solubility: 492.9 g/L · 492.9g/L(82.3 ºC)
InChI: InChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey: PXACTUVBBMDKRW-UHFFFAOYSA-N
SMILES: C1(S(O)(=O)=O)=CC=C(Br)C=C1
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 22 · 22-26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
HS Code: 2904990090 · 2904990090

Safety & regulation

Safety data

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 2904990090
risk_code: 34
hazard_code: C
safety_code: 22-26-36/37/39-45

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Downstream products

Benzenesulfonothioic acid, 4-bromo-, S-(4-bromophenyl) ester 2-Butene 3,4-dichloro-5-hydroxyfuran-2(5H)-one Cyclobutanol Cyclobutanemethanol

Suppliers37 total

上海康恩博医药科技有限公司17510465506 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

苏州道澜生物医药科技有限公司15952404857 · [email protected]

宁波振岳医药科技有限公司19817745290 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Related reactions

2 records

New reaction record

HRID 116126As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 1219006As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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