3-Bromo-2-hydroxybenzonitrile
Basic information
- CAS
13073-28-4- Standard SMILES
N#Cc1cccc(Br)c1O- InChIKey
BUWXNBPLRLEXOZ-UHFFFAOYSA-N- Molecular formula
- C7H4BrNO
- Average molar mass
- 198.02 g/mol
- Monoisotopic mass
- 196.94763
Names & identifiers
- Preferred name
- 3-Bromo-2-hydroxybenzonitrile
- IUPAC
- 3-bromo-2-hydroxybenzonitrile
- English name
- 3-BROMO-2-HYDROXYBENZONITRILE
- Molecular formula
- C7H4BrNO
- Molecular weight
- 198.02
Names & synonyms
3-BROMO-2-HYDROXYBENZONITRILE13073-28-4DTXSID50499460RefChem:93125DTXCID70450270624-475-4Benzonitrile, 3-bromo-2-hydroxy-2-Bromo-6-cyanophenolMFCD110428543-BROMO-2-HYDROXYBENZNITRILESCHEMBL13437233-Bromo-2-hydroxybenzonitrile, 97%
Show more names
Benzonitrile,3-bromo-2-hydroxy-3-Bromo-2-hydroxybenzonitrile 97%
AKOS015833863PB14860SY040916CS-0053980EN300-7153398benzon2-Bromo-6-cyanophenolcFT-0721996
Database identifiers
- CAS
13073-28-4- PubChem CID
- 12468680
- DTXSID
DTXSID50499460- UNII
- EVY7C2HV8C
- EC Number
- 624-475-4
- Nikkaji
- J2.599.606B
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Melting point
- 118 · 118-122 °C
- Boiling point
- 248.2 · 248.2±25.0 °C(Predicted)
- Density
- 1.79 · 1.79±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 5.63 · 5.63±0.10(Predicted)
- form
- Solid
- color
- White to pale brown
- InChI
- 1S/C7H4BrNO/c8-6-3-1-2-5(4-9)7(6)10/h1-3,10H
- InChIKey
- BUWXNBPLRLEXOZ-UHFFFAOYSA-N
- SMILES
- Oc1c(Br)cccc1C#N
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN3439
- hs_code
- 2926907090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335-H302
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 Oral
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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