CAS 27298-97-1 (alphaS)-4-Bromo-alpha-methylbenzenemethanamine (HCID 852999)

Names & identifiers

Preferred name: (alphaS)-4-Bromo-alpha-methylbenzenemethanamine
IUPAC: (1S)-1-(4-bromophenyl)ethanamine
English name: (S)-(-)-4-Bromo-alpha-phenylethylamine
Molecular formula: C8H10BrN
Molecular weight: 200.08

Names & synonyms

(S)-(-)-1-(4-Bromophenyl)ethylamineDTXSID501280072RefChem:405738DTXCID801710662(alphaS)-4-Bromo-alpha-methylbenzenemethanamine608-076-227298-97-1(S)-1-(4-bromophenyl)ethanamine(1S)-1-(4-bromophenyl)ethanamine(S)-1-(4-Bromophenyl)ethylamineMFCD00066026(S)-1-(4-Bromophenyl)-ethylamine

Show more names

S(-)-1-(4-Bromophenyl)ethylami(S)-1-(p-broMophenyl)ethylaMine(S)-1-(p-Bromophenyl)ethaneamine(S)-(-)-4-Bromo--phenylethylamine

(S)-1-(4-bromophenyl)ethan-1-amine(1S)-1-(4-bromophenyl)ethan-1-amine(S)-(-)-1-(4-bromo-phenyl)-ethylamine(S)-1-(4-Bromo-phenyl)-ethylamineSCHEMBL116807(S)-1-(4-Bromopheny)ethylamineSOZMSEPDYJGBEK-LURJTMIESA-NCS-B0690

Database identifiers

CAS: 27298-97-1
PubChem CID: 852999
DTXSID: DTXSID501280072
EC Number: 608-076-2
Nikkaji: J56.877E

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 97.4

Physicochemical properties

Melting point: -25 °C · -25°C
alpha: -18 · -18 º (c=2,CH3OH)
Boiling point: 63 · 63-72 °C (0.2 mmHg)
Density: 1.39 g/mL · 1.390 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.566
Flash point: 110 °C · >110°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: clear liquid
pka: 8.82 · 8.82±0.10(Predicted)
color: Colorless to Almost colorless
optical activity: 20 · [α]20/D 20.5±1°, c = 3% in methanol
Sensitive: Air Sensitive
BRN: 5729988 · 5729988
InChI: 1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
InChIKey: SOZMSEPDYJGBEK-LURJTMIESA-N
SMILES: C[C@H](N)c1ccc(Br)cc1
CAS DataBase Reference: 27298 · 27298-97-1(CAS DataBase Reference)
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302+H332-H314-H317-H411
Precautionary statements: 273 · P273-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,N
Risk Statements: 34 · 34-51/53-43-20/22
Safety Statements: 26 · 26-28-36/37/39-45-61
RIDADR: 2735 · UN 2735 8/PG 3
WGK Germany: 3 · 3
F: 10 · 10-23
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29214990 · 29214990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Corr. 1BSkin Sens. 1
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 (82%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, 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, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (82%)

Safety data

F: 10-23
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2735 8/PG 3
hs_code: 29214990
risk_code: 34-51/53-43-20/22
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS09
hazard_code: C,N
safety_code: 26-28-36/37/39-45-61
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H302+H332-H314-H317-H411
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)
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Corr. 1BSkin Sens. 1
Precautionary statements: P273-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses(S)-(-)-1-(4-Bromophenyl)ethylamine is utilized as an important raw material in organic synthesis. It also serves as an intermediate in organic synthesis and pharmaceuticals and agrochemicals.

Uses(S)-(-)-1-(4-Bromophenyl)ethylamine may be used in the synthesis of (S)-1-(1-(4-bromophenyl) ethyl)-2-cyano-3-(quinoline-5-yl) guanidine, which is an intermediate to prepare a potent and selective antagonist and radioligand for rat P2X7 receptors.