CAS 6751-75-3 2-Bromoresorcinol (HCID 604810)

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Basic information

CAS: 6751-75-3
Standard SMILES: Oc1cccc(O)c1Br
InChIKey: UOLPZAPIFFZLMF-UHFFFAOYSA-N
Molecular formula: C6H5BrO2
Average molar mass: 189.01 g/mol
Monoisotopic mass: 187.9472915

Names & identifiers

Preferred name: 2-Bromoresorcinol
IUPAC: 2-bromobenzene-1,3-diol
English name: 2-Bromoresorcinol
Molecular formula: C6H5BrO2
Molecular weight: 189.01

Names & synonyms

2-Bromoresorcinol6751-75-31-bromo-2,6-dihydroxybenzeneDTXSID00345488RefChem:467323DTXCID40296561694-601-02-bromobenzene-1,3-diol2-Bromo-1,3-benzenediol1,3-Benzenediol, 2-bromo-MFCD077792412-Bromo-1,3-dihydroxybenzene

Show more names

2-Bromoresorcinol 95%

N-a-Boc-N-e-tosyl-L-lysineCoblopasvir Intermediates2-Bromoresorcinol, 95%AKOS006285165CS-W015980s11955SY104422B5737

Database identifiers

CAS: 6751-75-3
PubChem CID: 604810
DTXSID: DTXSID00345488
EC Number: 694-601-0
Nikkaji: J801.919C

Properties

Computed structural properties

XLogP: 1.9
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: 87.1

Physicochemical properties

Melting point: 96 · 96-103℃
Boiling point: 235.3 · 235.3±20.0℃ (760 Torr)
Density: 1.844 · 1.844±0.06 g/cm3 (20 ºC 760 Torr)
Flash point: 96.1 · 96.1±21.8℃
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder to crystaline
pka: 7.91 · 7.91±0.10(Predicted)
color: White to Yellow to Orange
InChI: InChI=1S/C6H5BrO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H
InChIKey: UOLPZAPIFFZLMF-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC(O)=C1Br
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Safety data

wgk: 3
hs_code: 2908190090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-37/39
Storage Class: 11 - 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: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Bromoresorcinol is a key intermediate in the treatment of hepatitis C, specifically clopipvir hydrochloride, a pan-genotypic NS5A replication complex inhibitor that can be used in combination with sofosbuvir for the treatment of chronic hepatitis C in adults. Therefore, the development of 2-bromocatechol has a promising market prospect.