Basic information
- CAS
18982-54-2- Standard SMILES
OCc1ccccc1Br- InChIKey
IOWGHQGLUMEZKG-UHFFFAOYSA-N- Molecular formula
- C7H7BrO
- Average molar mass
- 187.03 g/mol
- Monoisotopic mass
- 185.96802694
Names & identifiers
- Preferred name
- 2-Bromobenzyl alcohol
- IUPAC
- (2-bromophenyl)methanol
- English name
- 2-Bromobenzyl alcohol
- Molecular formula
- C7H7BrO
- Molecular weight
- 187.03
Names & synonyms
2-Bromobenzyl alcohol18982-54-2XH9B68J1KGDTXSID80172411RefChem:1062493DTXCID4094902242-719-4(2-Bromophenyl)methanolBenzenemethanol, 2-bromo-o-Bromobenzyl alcohol2-bromobenzylalcoholMFCD00004600
Show more names
RARECHEM AL BD 00142-BromobenzylalkoholO-broMophenolMethanol2-Bromobenzenemethanol2-Bromobenzylalcohol98%2-broMinebenzyl alcohol2-BromobenzylAlcohol>
EINECS 242-719-4Benzyl alcohol, o-bromo-(2-Bromophenyl)methanol #(2-bromophenyl)methan-1-olAC-16251-BROMO-2-(HYDROXYMETHYL)BENZENEEN300-78245Q27454734
Database identifiers
- CAS
18982-54-2- PubChem CID
- 72850
- DTXSID
DTXSID80172411- UNII
- XH9B68J1KG
- EC Number
- 242-719-4
- Nikkaji
- J149.812F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 85
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
LogP2.08
Physical DescriptionBeige crystals; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 78 · 78-80 °C (lit.)
- Boiling point
- 220.79 °C · 220.79°C (rough estimate)
- Density
- 1.3839 · 1.3839 (rough estimate)
- refractive index
- 1.584 · 1.5840 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO, Methanol
- form
- Solid
- pka
- 13.95 · 13.95±0.10(Predicted)
- color
- White
- BRN
- 2243418 · 2243418
- InChI
- InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
- InChIKey
- IOWGHQGLUMEZKG-UHFFFAOYSA-N
- SMILES
- C1(CO)=CC=CC=C1Br
- CAS DataBase Reference
- 18982 · 18982-54-2(CAS DataBase Reference)
- FDA UNII
- 9 B68J1KG · XH9B68J1KG
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H412
- Precautionary statements
- 264 · P264-P270-P273-P301+P312-P501
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 52 · 52/53-22
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29062900 · 29062900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.3%): 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 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn eye irritant; Toxic by ingestion; [Sigma-Aldrich MSDS] See Benzyl alcohol.
Hazard Classes and CategoriesAcute Tox. 4 (95.3%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29062900
- risk_code
- 52/53-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H412
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P273-P301+P312-P501
Chemistry & industry
Applications
Uses2-Bromobenzyl alcohol was used in microwave assisted palladium-catalyzed synthesis of phthalides. It was also used in the synthesis of 1-hydroxy-3(1H)-l,2-benzoboroxole.
Upstream & downstream products
Downstream products
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Related reactions
85 records
Compound notes
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