5-Bromo-2-hydroxybenzonitrile

HCID 2757014CAS 40530-18-5

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1cc(Br)ccc1O
InChIKey: PVCONXMDUZOPJH-UHFFFAOYSA-N
Molecular formula: C7H4BrNO
Average molar mass: 198.02 g/mol
Monoisotopic mass: 196.94762585

Names & identifiers

Preferred name: 5-Bromo-2-hydroxybenzonitrile
IUPAC: 5-bromo-2-hydroxybenzonitrile
English name: 5-Bromo-2-hydroxybenzonitrile
Molecular formula: C7H4BrNO
Molecular weight: 198.02

Names & synonyms

5-Bromo-2-hydroxybenzonitrile40530-18-52-Hydroxy-5-bromobenzonitrileBenzonitrile, 5-bromo-2-hydroxy-GNM9XBK3UN5-BROMOSALICYLONITRILEEINECS 254-958-1DTXSID60193563RefChem:102130DTXCID00116054254-958-14-Bromo-2-cyanophenol

Show more names

AKOS BBS-00003099BUTTPARK 20\02-765-Brom-2-hydroxybenzonitril5-bromo-2-hydoxybenzonitrileBenzonitrile,5-broMo-2-hydroxy-5-bromo-2-hydroxyl benzonitrile

MFCD001434285-bromo-2-hydroxy-benzonitrile5-bromosalicylnitrileUNII-GNM9XBK3UNSCHEMBL2479005-bromo-2-hydroxybenzenecarbonitrile5-Bromo-2-hydroxybenzonitrile, 97%FS-1077

Database identifiers

CAS: 40530-18-5
PubChem CID: 2757014
DTXSID: DTXSID60193563
ChEMBL: CHEMBL2323844
UNII: GNM9XBK3UN
EC Number: 254-958-1
Nikkaji: J332.439G

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 44 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 158 · 158-163 °C
Boiling point: 282.8 · 282.8±25.0 °C(Predicted)
Density: 1.79 · 1.79
storage temp.: Inert atmosphere,Room Temperature
solubility: slightly sol. in Methanol
form: powder to crystal
pka: 6.6 · 6.60±0.18(Predicted)
color: White to Light yellow
InChI: InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
InChIKey: PVCONXMDUZOPJH-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(Br)=CC=C1O
CAS DataBase Reference: 40530 · 40530-18-5(CAS DataBase Reference)
FDA UNII: 9 XBK3UN · GNM9XBK3UN
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37/39-24/25
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
HazardClass: IRRITANT, IRRITANT-HARMFUL
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.