Basic information
- Standard SMILES
OCCc1ccc(Br)cc1- InChIKey
PMOSJSPFNDUAFY-UHFFFAOYSA-N- Molecular formula
- C8H9BrO
- Average molar mass
- 201.06 g/mol
- Monoisotopic mass
- 199.98367701
Names & identifiers
- Preferred name
- 2-(4-Bromophenyl)ethanol
- IUPAC
- 2-(4-bromophenyl)ethanol
- English name
- 4-Bromophenethyl alcohol
- Molecular formula
- C8H9BrO
- Molecular weight
- 201.06
Names & synonyms
2-(4-Bromophenyl)ethanolp-Bromophenethyl alcoholPhenethyl alcohol, p-bromo-4-Bromo-phenethyl alcoholEINECS 225-093-7AI3-02518PMOSJSPFNDUAFY-UHFFFAOYSA-DTXSID00196871RefChem:84354DTXCID40119362225-093-7InChI=1/C8H9BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
Show more names
AURORA KA-69874-BroMophenethyl4-BroMophenethanol4-Bromophenylethanol4-BROMOBENZENE ETHANOL4-Bromophenethyl alcohoThebroMo benzeneethanol
PMOSJSPFNDUAFY-UHFFFAOYSA-N4654-39-14-Bromophenethyl alcoholBenzeneethanol, 4-bromo-2-(4-Bromophenyl)Ethan-1-Ol2-(4-Bromo-phenyl)-ethanolMFCD000028972-(4-Bromophenyl)ethyl Alcohol
Database identifiers
- CAS
4654-39-1- PubChem CID
- 72851
- DTXSID
DTXSID00196871- EC Number
- 225-093-7
- Nikkaji
- J124.930D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 87.3
Physicochemical properties
- Melting point
- 36 · 36-38 °C(lit.)
- Boiling point
- 138 °C/9 · 138 °C/9 mmHg (lit.)
- Density
- 1.436 g/mL · 1.436 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.573(lit.)
- Flash point
- 146 °F · 146 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Liquid
- pka
- 14.79 · 14.79±0.10(Predicted)
- color
- Clear colorless to light yellow
- BRN
- 2079929 · 2079929
- InChI
- InChI=1S/C8H9BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
- InChIKey
- PMOSJSPFNDUAFY-UHFFFAOYSA-N
- SMILES
- C1(CCO)=CC=C(Br)C=C1
- CAS DataBase Reference
- 4654 · 4654-39-1(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · Benzeneethanol, 4-bromo-(4654-39-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312-H315-H319-H335
- Precautionary statements
- 261 · P261-P264b-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501c
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 26 · 26-24/25
- WGK Germany
- 3 · 3
- HS Code
- 29052900 · 29052900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29052900
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302+H312-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P264b-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501c
Chemistry & industry
Applications
Uses4-Bromophenethyl alcohol was used in the synthesis of 4-(4-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenethoxy)quinazoline.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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