Basic information
- CAS
18980-21-7- Standard SMILES
CCc1cc(Br)ccc1O- InChIKey
MAAADQMBQYSOOG-UHFFFAOYSA-N- Molecular formula
- C8H9BrO
- Average molar mass
- 201.06 g/mol
- Monoisotopic mass
- 199.98367701
Names & identifiers
- Preferred name
- 4-Bromo-2-ethylphenol
- IUPAC
- 4-bromo-2-ethylphenol
- English name
- Methyl 3-ethyl-4-hydroxybenzoate
- Molecular formula
- C8H9BrO
- Molecular weight
- 201.06
Names & synonyms
4-Bromo-2-ethylphenolPhenol, 4-bromo-2-ethyl-4-Brom-2-aethylphenol4-Brom-2-aethylphenol [German]BRN 2413107EINECS 242-718-9DTXSID101724094-06-00-03014 (Beilstein Handbook Reference)RefChem:290710DTXCID4094900242-718-918980-21-7
Show more names
Methyl 3-ethyl-4-hydroxybenzoate
MFCD000554892-ethyl-4-bromophenol4-Bromo-2-ethyl-phenol4-bromo-2-ethyl-phenoSCHEMBL82273SCHEMBL303961624-Bromo-2-ethylphenol, AldrichCPRAKOS015949028
Database identifiers
- CAS
18980-21-7- PubChem CID
- 87877
- DTXSID
DTXSID10172409- EC Number
- 242-718-9
- Nikkaji
- J224.821B
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 105
Physicochemical properties
- Melting point
- 37 · 37-39°C
- Boiling point
- 70 · 70-90°C 1mmHg.
- Density
- 1.469 · 1.469±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 9.7 · 9.70±0.18(Predicted)
- color
- White to Off-White
- InChI
- 1S/C8H9BrO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3
- InChIKey
- MAAADQMBQYSOOG-UHFFFAOYSA-N
- SMILES
- Brc1cc(c(cc1)O)CC
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310+P330
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- RIDADR
- 2811 · UN 2811 6.1 / PGIII
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 Oral · Acute Tox. 3 Oral
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (50%)
Safety data
- wgk
- WGK 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P301+P310+P330
Chemistry & industry
Suppliers36 total
珠海奥博凯生物医药技术有限公司400-0628126
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Related reactions
51 records
Compound notes
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