CAS 6626-15-9 4-Bromoresorcinol (HCID 81105)

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Basic information

CAS: 6626-15-9
Standard SMILES: Oc1ccc(Br)c(O)c1
InChIKey: MPCCNXGZCOXPMG-UHFFFAOYSA-N
Molecular formula: C6H5BrO2
Average molar mass: 189.01 g/mol
Monoisotopic mass: 187.9472915

Names & identifiers

Preferred name: 4-Bromoresorcinol
IUPAC: 4-bromobenzene-1,3-diol
English name: 4-Bromoresorcinol
Molecular formula: C6H5BrO2
Molecular weight: 189.01

Names & synonyms

4-Bromoresorcinol6626-15-91,3-Benzenediol, 4-bromo-4-Bromo-1,3-benzenediolMQ4ZPP389DEINECS 229-586-8NSC 59699NSC-596992-bromobenzene-1,5-diolDTXSID50216457RefChem:520570DTXCID50138948

Show more names

4-BROMORESORCINOL 99%4-Bromoresorcinol,99%4-Bromoresorcinol >4-Bromo-1,3-benzenediol4-Bromo-3-hydroxyphenol4-brometabenzenediphenol

229-586-84-bromobenzene-1,3-diol1-Bromo-2,4-dihydroxybenzeneMFCD000022722,4-dihydroxybromobenzene4-bromo-resorcinolResorcinol, 4-bromo-4-Bromoresorcinol, 97%

Database identifiers

CAS: 6626-15-9
PubChem CID: 81105
DTXSID: DTXSID50216457
UNII: MQ4ZPP389D
EC Number: 229-586-8
Nikkaji: J208.057E

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 97.1

Physicochemical properties

Melting point: 97 · 97-100 °C (lit.)
Boiling point: 150 °C/12 · 150 °C/12 mmHg (lit.)
Density: 1.5555 · 1.5555 (rough estimate)
refractive index: 1.4925 · 1.4925 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 8.22 · 8.22±0.10(Predicted)
form: Powder or Crystals
color: Pink
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChIKey: MPCCNXGZCOXPMG-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(Br)C(O)=C1
CAS DataBase Reference: 6626 · 6626-15-9(CAS DataBase Reference)
FDA UNII: 4 ZPP389D · MQ4ZPP389D
NIST Chemistry Reference: 1 · 1,3-Benzenediol, 4-bromo-(6626-15-9)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information1,3-Benzenediol, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29089990
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-37/39
Storage Class: 13 - Non Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements

Chemistry & industry

Applications

UsesIt is commonly used as an organic reagent and pharmaceutical intermediate.

Uses4-Bromoresorcinol is a reagent for the synthesis of two new series of achiral bent-core mesogens. Also, it is used for the synthesis of a human rhinovirus (HRV) 3C protease inhibitor, pyranonaphthoquinone (-)-thysanone (I).