2-Benzoxazolinone, 5-bromo-

HCID 26853

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Basic information

CAS: 14733-73-4
Standard SMILES: O=c1[nH]c2cc(Br)ccc2o1
InChIKey: DMHTZWJRUUOALC-UHFFFAOYSA-N
Molecular formula: C7H4BrNO2
Average molar mass: 214.02 g/mol
Monoisotopic mass: 212.94254

Names & identifiers

Preferred name: 2-Benzoxazolinone, 5-bromo-
IUPAC: 5-bromo-3H-1,3-benzoxazol-2-one
English name: 5-Bromo-2-benzoxazolinone 97
Molecular formula: C7H4BrNO2
Molecular weight: 214.02

Names & synonyms

5-Bromo-2-benzoxazolinone2-BENZOXAZOLINONE, 5-BROMO-BRN 0136259DTXSID501636794-27-00-02684 (Beilstein Handbook Reference)RefChem:256429DTXCID1086170626-861-814733-73-45-BROMOBENZO[D]OXAZOL-2(3H)-ONE2(3H)-Benzoxazolone, 5-bromo-5-bromo-3H-1,3-benzoxazol-2-one

Show more names

5-Bromo-benzoxazolinoneVenadaparib Impurity 845-bromo-2-benzoxazolinon5-Bromobenzo[d]oxazol-2(3H)5-Bromo-2-benzoxazolinone >2(3H)-Benzoxazolone, 5-bromo-

5-bromo-1,3-benzoxazol-2(3H)-oneMFCD016642465-bromo-2,3-dihydro-1,3-benzoxazol-2-one5-Bromobenzoxazol-2(3H)-one5-bromo benzoxazolinone5-Bromo-2-benzoxazolone5-Bromo-2-hydroxybenzoxazoleSCHEMBL289867

Database identifiers

CAS: 14733-73-4
PubChem CID: 26853
DTXSID: DTXSID50163679
EC Number: 626-861-8
Nikkaji: J41.873K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 218 · 218-222 °C(lit.)
Boiling point: 10.85 °C · 10.85°C (rough estimate)
Density: 1.809 · 1.809
refractive index: 1.612 · 1.6120 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 8.46 · 8.46±0.70(Predicted)
color: White to Yellow to Orange
InChI: InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKey: DMHTZWJRUUOALC-UHFFFAOYSA-N
SMILES: O1C2=CC=C(Br)C=C2NC1=O
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36
Safety Statements: 26 · 26
WGK Germany: 3 · 3
RTECS: 4950000 · DM4950000
HS Code: 2934.99 · 2934.99.4400
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2