Basic information
- CAS
89-95-2- Standard SMILES
Cc1ccccc1CO- InChIKey
XPNGNIFUDRPBFJ-UHFFFAOYSA-N- Molecular formula
- C8H10O
- Average molar mass
- 122.16 g/mol
- Monoisotopic mass
- 122.07316494
Overview
2-methylbenzyl alcohol is a methylbenzyl alcohol that is toluene in which one of the ortho hydrogens has been replaced by a hydroxymethyl group. It is a methylbenzyl alcohol, a member of toluenes and an aromatic primary alcohol.
Names & identifiers
- Preferred name
- 2-Methylbenzyl alcohol
- IUPAC
- (2-methylphenyl)methanol
- English name
- 2-Methylbenzyl alcohol
- Molecular formula
- C8H10O
- Molecular weight
- 122.16
Names & synonyms
2-Methylbenzyl alcohol89-95-2o-tolylmethanol(2-Methylphenyl)methanolo-Methylbenzyl alcoholBenzenemethanol, 2-methyl-7L3M6Y04NCNSC-91DTXSID8059001ortho-methylbenzyl alcoholRefChem:475979DTXCID1048671
Show more names
O-TOLYLCARBINOL2-Tolylmethanol2-TOLYL CARBINOLα-Hydroxy-o-xyleneRARECHEM AL BD 0047
201-954-2o-Tolyl alcoholalpha-Hydroxy-o-xyleneBenzyl alcohol, o-methyl-2-METHYLBENZENEMETHANOLMFCD00004622toluene-methanol(2-methylphenyl)methan-1-ol
Database identifiers
- CAS
89-95-2- PubChem CID
- 6994
- DTXSID
DTXSID8059001- ChEBI
CHEBI:27724- UNII
- 7L3M6Y04NC
- EC Number
- 201-954-2
- Nikkaji
- J132.821B
Properties
Computed structural properties
- XLogP
- 1.6
- 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
- 80.6
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.58
Physical DescriptionWhite solid; mp = 33-37 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 33 · 33-36 °C(lit.)
- Boiling point
- 109 · 109-110 °C14 mm Hg(lit.)
- Density
- 1.023 · 1.0230
- vapor pressure
- 0.75 mm · 0.75 mm Hg ( 86 °C)
- refractive index
- 20 · n20/D 1.5408(lit.)
- Flash point
- 220 °F · 220 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear
- pka
- 14.37 · 14.37±0.10(Predicted)
- form
- powder to lump
- color
- White to Almost white
- BRN
- 1929783 · 1929783
- Henry's Law Constant
- 2.2 · 2.2×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
- InChI
- 1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3
- InChIKey
- XPNGNIFUDRPBFJ-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1CO
- LogP
- 1.62 · 1.620
- CAS DataBase Reference
- 89 · 89-95-2(CAS DataBase Reference)
- FDA UNII
- 7 L3M6Y04NC · 7L3M6Y04NC
- NIST Chemistry Reference
- 2 · Benzenemethanol, 2-methyl-(89-95-2)
- EPA Substance Registry System
- 2 · 2-Methylbenzyl alcohol (89-95-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P405-P501a-P280-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-41-22
- Safety Statements
- 22 · 22-24/25-37/39-26-39
- WGK Germany
- 3 · 3
- HS Code
- 29062900 · 29062900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (90.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenemethanol, 2-methyl-
Benzenemethanol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Benzyl alcohol.
Hazard Classes and CategoriesAcute Tox. 4 (90.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339990
- risk_code
- 36/37/38-41-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
- safety_code
- 22-24/25-37/39-26-39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318-H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P405-P501a-P280-P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/Metabolites2 Methylbenzylalcohol is a known human metabolite of o-xylene.
Applications
Uses2-Methylbenzyl alcohol is widely used strong mobile phase additive in HPLC. it can be used to produce 2-methyl-benzaldehyde at temperature of 20°C. It will need reagent pyridinium chlorochromate with reaction time of 10 min.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
38 records
Compound notes
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