CAS 2979-22-8 Benzeneethanol, beta-methoxy- (HCID 102910)

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Basic information

CAS: 2979-22-8
Standard SMILES: COC(CO)c1ccccc1
InChIKey: JDTUPLBMGDDPJS-UHFFFAOYSA-N
Molecular formula: C9H12O2
Average molar mass: 152.19 g/mol
Monoisotopic mass: 152.08372962

Names & identifiers

Preferred name: Benzeneethanol, beta-methoxy-
IUPAC: 2-methoxy-2-phenylethanol
English name: 2-Methoxy-2-phenylethanol
Molecular formula: C9H12O2
Molecular weight: 152.19

Names & synonyms

2979-22-8Benzeneethanol, .beta.-methoxy-Benzeneethanol, beta-methoxy-EINECS 221-030-2DTXSID70863068RefChem:563236DTXCID508117442-methoxy-2-phenylethanol2-Methoxy-2-Phenylethan-1-Ol2-Methoxy-2-phenyl-ethanolbeta-Methoxyphenethyl alcoholMFCD00075063

Show more names

2-Phenyl-2-methoxyethanolbeta-methoxy-benzeneethanoBenzeneethanol, β-methoxy-alpha-Methoxyphenethylalkohol.beta.-methoxy-Benzeneethanol2-Methoxy-2-phenylethanol 99%

(2R)-2-methoxy-2-phenylethanol2-Phenyl-2-methoxyethanol; beta-Methoxyphenethyl alcoholSCHEMBL872713SCHEMBL7265354OSM-S-3382-Methoxy-2-phenylethanol, 99%(+/-)-2-methoxy-2-phenylethanolAKOS015891276

Database identifiers

CAS: 2979-22-8
PubChem CID: 102910
DTXSID: DTXSID70863068
EC Number: 221-030-2
Nikkaji: J28.526I

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 97.7

Physicochemical properties

Boiling point: 237 °C · 237 °C (lit.)
Density: 1.061 g/mL · 1.061 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.519(lit.)
Flash point: 208 °F · 208 °F
storage temp.: Sealed in dry,Room Temperature
pka: 14.18 · 14.18±0.10(Predicted)
form: liquid
Appearance: Colorless to light yellow Liquid
InChI: 1S/C9H12O2/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
InChIKey: JDTUPLBMGDDPJS-UHFFFAOYSA-N
SMILES: COC(CO)c1ccccc1
LogP: 1.21 · 1.210 (est)
EWG's Food Scores: 1 · 1
EPA Substance Registry System: Benzeneethanol, .beta.-methoxy- (2979-22-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzeneethanol, .beta.-methoxy-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
hs_code: 2909498090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneethanol, .beta.-methoxy-: INACTIVE

Applications · 1 item

Uses(S)-2-methoxy-2-phenylethanol was employed as chiral probe for the determination of absolute configuration of active (-) enantiomer of amlodipine. 2-Methoxy-2-phenylethanol was also used in the synthesis of optically active 1,4-dihydropyridines.