CAS 67344-77-8 Benzenemethanamine, 3-bromo-N-methyl- (HCID 457588)

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Basic information

CAS: 67344-77-8
Standard SMILES: CNCc1cccc(Br)c1
InChIKey: QCEANFBGRBLXHN-UHFFFAOYSA-N
Molecular formula: C8H10BrN
Average molar mass: 200.08 g/mol
Monoisotopic mass: 198.99966142

Names & identifiers

Preferred name: Benzenemethanamine, 3-bromo-N-methyl-
IUPAC: 1-(3-bromophenyl)-N-methylmethanamine
English name: (3-BROMOBENZYL)METHYLAMINE
Molecular formula: C8H10BrN
Molecular weight: 200.08

Names & synonyms

67344-77-8Benzenemethanamine, 3-bromo-N-methyl-[(3-bromophenyl)methyl](methyl)amineDTXSID80217694((3-bromophenyl)methyl)(methyl)amineRefChem:563269DTXCID30140185624-643-7(3-Bromobenzyl)methylamine3-Bromo-N-methylbenzylamine1-(3-bromophenyl)-N-methylmethanamineN-Methyl-3-Bromobenzylamine

Show more names

(3-BROMOBENZYL)METHY3-BROMO-N-METHYLAMINE(3-Bromobenzyl)methylamine95%(3-Bromobenzyl)Methylamine 95%

1-(3-bromophenyl)-N-methyl-methanamineMFCD04507522[(3-bromophenyl)methyl]methylamine(3-Bromophenyl)-N-methylmethanaminem-Bromo-N-methylbenzylamineSCHEMBL662360(3-bromo-benzyl)-methyl-amineSCHEMBL2092094

Database identifiers

CAS: 67344-77-8
PubChem CID: 457588
DTXSID: DTXSID80217694
ChEMBL: CHEMBL1183004
EC Number: 624-643-7
Nikkaji: J3.786.221E

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 95.3

Physicochemical properties

Boiling point: 231 · 231-232 °C(lit.)
Density: 1.461 g/mL · 1.461 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5650(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: liquid
pka: 9.32 · 9.32±0.10(Predicted)
color: colourless
Sensitive: Air Sensitive
InChI: 1S/C8H10BrN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3
InChIKey: QCEANFBGRBLXHN-UHFFFAOYSA-N
SMILES: CNCc1cccc(Br)c1
CAS DataBase Reference: 67344 · 67344-77-8
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
hs_code: 2921490060
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
Storage Class: 10 - Combustible liquids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312a-P330-P501a

Chemistry & industry

Applications

Uses(3-Bromobenzyl)methylamine is a useful intermediate used in the preparation of 2,4-diamino-6-(benzylmethylamino)quinazolines with antimalarial and antitumor activities.