4-(~13~C)Methylphenol
Basic information
- CAS
121474-53-1- Standard SMILES
[13CH3]c1ccc(O)cc1- InChIKey
IWDCLRJOBJJRNH-OUBTZVSYSA-N- Molecular formula
- C7H8O
- Average molar mass
- 109.13 g/mol
- Monoisotopic mass
- 109.06086971
Names & identifiers
- Preferred name
- 4-(~13~C)Methylphenol
- IUPAC
- 4-(113C)methylphenol
- English name
- p-Cresol-methyl-13C
- Molecular formula
- C7H8O
- Molecular weight
- 109.15
Names & synonyms
121474-53-14-(~13~C)MethylphenolDTXSID50583898RefChem:289580DTXCID50534663p-Cresol-(methyl-13C)4-(113C)methylphenolP-CRESOL-METHYL-13Cp-Cresol-(methyl-13C), 99 atom % 13Cp-Cresol-(methyl-13C); Phenol, 4-(methyl-13C)- (9CI); p-Cresol-a-13C (6CI); 4-(Methyl-13C)phenol; p-Cresol-13C (methyl-13C); 4-Methylphenol-13C (methyl-13C)4-methyl-13c-phenolp-cresol-13c1(methyl-13c)
Show more names
P-CRESOL-METHYL-13C, 99 ATOM % 13C
Database identifiers
- CAS
121474-53-1- PubChem CID
- 16213360
- DTXSID
DTXSID50583898- EC Number
- 687-085-3
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 62.8
Physicochemical properties
- Melting point
- 32 · 32-34 °C(lit.)
- Boiling point
- 202 °C · 202 °C(lit.)
- Density
- 1.043 g/mL · 1.043 g/mL at 25 °C
- Flash point
- 193 °F · 193 °F
- form
- solid
- color
- colorless to light yellowliquid phase white to off-whitesolid phase
- InChI
- 1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3/i1+1
- InChIKey
- IWDCLRJOBJJRNH-OUBTZVSYSA-N
- SMILES
- [13CH3]c1ccc(O)cc1
- UNSPSC Code
- 12352202 · 12352202
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 330 · H330-H301-H311
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501
- Hazard Codes
- T
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3455 6.1/PG 2
- risk_code
- 23/24/25-34
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 23-26-36/37/39-45
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H330-H301-H311
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501
Chemistry & industry
Applications
UsesThe formation of p-Cresol-(methyl-13C) via phenol methylation at higher temperature from the deactivation of basic catalyst.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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