3-Bromo-4-hydroxybenzonitrile

HCID 75341CAS 2315-86-8

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1ccc(O)c(Br)c1
InChIKey: HLHNOIAOWQFNGW-UHFFFAOYSA-N
Molecular formula: C7H4BrNO
Average molar mass: 198.02 g/mol
Monoisotopic mass: 196.94763

Names & identifiers

Preferred name: 3-Bromo-4-hydroxybenzonitrile
IUPAC: 3-bromo-4-hydroxybenzonitrile
English name: 3-Bromo-4-hydroxybenzonitrile
Molecular formula: C7H4BrNO
Molecular weight: 198.02

Names & synonyms

3-Bromo-4-hydroxybenzonitrile2315-86-8EINECS 219-022-9HLHNOIAOWQFNGW-UHFFFAOYSA-DTXSID90177735RefChem:93167DTXCID50100226219-022-9InChI=1/C7H4BrNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H2-Bromo-4-cyanophenolBenzonitrile, 3-bromo-4-hydroxy-3-Bromo-4-hydroxy-benzonitrile

Show more names

TIMTEC-BB SBB005818LABOTEST-BB LT01143437Bromo-4-hydroxybenzonitrile3-Brom-4-hydroxy-benzonitril3-broMo-4-hydroxybenzonirile3-Bromo-4-hydroxybenzonitrile >3-Bromo-4-hydroxybenzonitrile 97%

MFCD001430963-bromo-4-hydroxybenzenecarbonitrileSCHEMBL913523-Bromo-4-hydroxy benzonitrileSBB0058183-Bromo-4-hydroxybenzonitrile, 97%AKOS015834348Benzonitrile, 3-?bromo-?4-?hydroxy-

Database identifiers

CAS: 2315-86-8
PubChem CID: 75341
DTXSID: DTXSID90177735
EC Number: 219-022-9
Nikkaji: J213.190K

Properties

Computed structural properties

XLogP: 2.2
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: 155 · 155-159 °C(lit.)
Boiling point: 271.1 · 271.1±25.0 °C(Predicted)
Density: 1.79 · 1.79±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly, Heated)
pka: 6.3 · 6.30±0.18(Predicted)
form: Solid
color: Off-White to Pale Beige
BRN: 2207020 · 2207020
InChI: InChI=1S/C7H4BrNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
InChIKey: HLHNOIAOWQFNGW-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(O)C(Br)=C1
CAS DataBase Reference: 2315 · 2315-86-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22
Safety Statements: 36 · 36/37
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
Hazard Note: Harmful
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_note: Harmful
safety_code: 36/37
hazard_class: 6.1
Storage Class: 13 - Non Combustible Solids
packing_group: III
Hazard statements: H315-H319-H335-H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501