Basic information
- Standard SMILES
O=Cc1ccc(O)c(Br)c1- InChIKey
UOTMHAOCAJROQF-UHFFFAOYSA-N- Molecular formula
- C7H5BrO2
- Average molar mass
- 201.02 g/mol
- Monoisotopic mass
- 199.9472915
Overview
3-Bromo-4-hydroxybenzaldehyde has been reported in Pseudoceratina purpurea with data available.
Names & identifiers
- Preferred name
- 3-Bromo-4-hydroxybenzaldehyde
- IUPAC
- 3-bromo-4-hydroxybenzaldehyde
- English name
- 3-BROMO-4-HYDROXYBENZALDEHYDE
- Molecular formula
- C7H5BrO2
- Molecular weight
- 201.02
Names & synonyms
3-Bromo-4-hydroxybenzaldehyde2973-78-6Benzaldehyde, 3-bromo-4-hydroxy-4-Hydroxy-3-bromobenzaldehydeDTXSID30183890NSC 220227RefChem:93164DTXCID70106381608-409-1UOTMHAOCAJROQF-UHFFFAOYSA-N3-Bromo-4-hydroxy-benzaldehydeMFCD00017348
Show more names
2-Bromo-4-formylphenolAKOS B029029ASISCHEM N489233-BROMO-4-HYROXYBENZALDEHYDE3-bromo-4-hydroxy benzeldehyde3-Bromo-4-hydroxybenza I dehyde3-Bromo-4-hydroxybenzaldehyde >
3-bromo-4-hydroxy benzaldehydeCK2092STK398334PS-3499SY040634EN300-07841Q63395282Z56960236
Database identifiers
- CAS
2973-78-6- PubChem CID
- 76308
- DTXSID
DTXSID30183890- EC Number
- 608-409-1
- Nikkaji
- J99.643B
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
LogP1.83
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 130 · 130-135 °C (lit.)
- Boiling point
- 261.3 · 261.3±20.0 °C(Predicted)
- Density
- 1.737 · 1.737±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 6.24 · 6.24±0.18(Predicted)
- color
- White to Pale Yellow
- Water Solubility
- 1.33 g/L · Soluble in water 1.33 g/L.
- Sensitive
- Air Sensitive
- BRN
- 2205318 · 2205318
- InChI
- InChI=1S/C7H5BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
- InChIKey
- UOTMHAOCAJROQF-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC=C(O)C(Br)=C1
- CAS DataBase Reference
- 2973 · 2973-78-6(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · Benzaldehyde, 3-bromo-4-hydroxy-(2973-78-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29130000 · 29130000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29130000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Bromo-4-hydroxybenzaldehyde is an intermediate in organic syntheses, it is used to produce other chemicals like 5-Brom-4-hydroxy-b-nitrostyrol.
Upstream & downstream products
Upstream raw materials
Downstream products
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