CAS 41851-59-6 (S)-1-(4-Methoxyphenyl)ethylamine (HCID 793467)

Names & identifiers

Preferred name: (S)-1-(4-Methoxyphenyl)ethylamine
IUPAC: (1S)-1-(4-methoxyphenyl)ethanamine
English name: (S)-(-)-1-(4-Methoxyphenyl)ethylamine
Molecular formula: C9H13NO
Molecular weight: 151.21

Names & synonyms

(S)-1-(4-Methoxyphenyl)ethylamine(alphaS)-4-Methoxy-alpha-methylbenzenemethanamineRefChem:407781609-962-141851-59-6(S)-(-)-1-(4-Methoxyphenyl)ethylamine(s)-1-(4-methoxyphenyl)ethanamine(1s)-1-(4-methoxyphenyl)ethanamine(S)-1-(4-Methoxy-phenyl)-ethylamineMFCD00671660(1S)-1-(4-methoxyphenyl)ethan-1-amine(-)-[(S)-1-(4-Methoxyphenyl)ethyl]amine

Show more names

(S)-1-(4-METHOEthyl Acetate Impurity 83S-P-METHOXYPHENYLETHYLAMINE(s)-p-methoxy-ethylbenzylamineS(-)-1-(4-Methoxyphenyl)EthylaS - the Methoxy phenethylaMineS-1-(P-METHOXYPHENYL)ETHYLAMINE

(1S)-1-(4-methoxyphenyl)ethylamines-(-)-1-(4-methoxyphenyl)ethylamineEN300-112624[(1S)-1-[4-(Methyloxy)phenyl]ethyl]amine{(1S)-1-[4-(methyloxy)phenyl]ethyl}amine(S)-1-(4-methoxyphenyl)ethan-1-amineUNII-6GC7UU4LDVEC 609-962-1

Database identifiers

CAS: 41851-59-6、6298-96-0
PubChem CID: 793467
DTXSID: DTXSID00355183
UNII: BDP7534CFN
EC Number: 609-962-1
Nikkaji: J57.086I

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 108

Physicochemical properties

Melting point: -20 °C · <-20°C
Boiling point: 65 °C · 65°C 0,38mm
alpha: -32 · -32 º (neat)
Density: 1.024 g/mL · 1.024 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.533
Flash point: 65 °C/0.38mm · 65°C/0.38mm
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: clear liquid
pka: 9.29 · 9.29±0.10(Predicted)
color: Colorless to Light yellow to Light orange
optical activity: 20 · [α]20/D 32±2°, neat
Sensitive: Air Sensitive
BRN: 3196456 · 3196456
InChI: 1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m0/s1
InChIKey: JTDGKQNNPKXKII-ZETCQYMHSA-N
SMILES: COc1ccc(cc1)[C@H](C)N
CAS DataBase Reference: 41851 · 41851-59-6(CAS DataBase Reference)
UNSPSC Code: 12352112 · 12352112
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2735 · UN 2735 8/PG 3
WGK Germany: 3 · 3
F: 10 · 10-34
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29214200 · 29214200
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
REACH Registrations: Inactive
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (72.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 155 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/10727

Hazard Classes and CategoriesAcute Tox. 4 (72.3%)

Safety data

F: 10-34
wgk: 3
ridadr: UN 2735 8/PG 3
hs_code: 29214200
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Inactive
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications · 1 item

Uses(S)-()-4-Methoxy-α-methylbenzylamine is employed in the synthesis of S(+)-4-(1-phenylethylamino)quinazolines, as human immunoglobuline E inhibitor and haloaryl-β-amino acids. It is also used as a precursor to prepare chiral intermediate in the total synthesis of solanoeclepin A.