CAS 53078-85-6 2-Bromo-5-methylaniline (HCID 6422065)

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Basic information

CAS: 53078-85-6
Standard SMILES: Cc1ccc(Br)c(N)c1
InChIKey: QTAQWOXSUFGGKH-UHFFFAOYSA-N
Molecular formula: C7H8BrN
Average molar mass: 186.05 g/mol

Names & identifiers

Preferred name: 2-Bromo-5-methylaniline
IUPAC: 2-bromo-5-methylaniline
English name: 2-Bromo-5-methylbenzenamine
Molecular formula: C7H8BrN
Molecular weight: 186.05

Names & synonyms

2-Bromo-5-methylaniline53078-85-6RefChem:466902628-662-12-Bromo-5-methylbenzenamine2-bromo-5-methylphenylamine53078-35-6Benzenamine, 2-bromo-5-methyl-2-bromo-5-methyl-phenylamineMFCD018062782-bromo-5-methyl-aniline2-BROMO-5-METHYL ANILINE

Show more names

CHEMPACIFIC 399682-Bromo-5-methylbenz2-BroMo-5-Methylanline2-Bromo-5-methylaniline 98%2-Bromo-5-methylaniline >2-BROMO-5-METHYL-PHENYLAMINE

6-BROMO-M-TOLUIDINESCHEMBL178557SCHEMBL48275102-Bromo-5-methylaniline, 97%AKOS005133614AB09930AC-3717CS-W007555

Database identifiers

CAS: 53078-85-6
PubChem CID: 6422065
EC Number: 628-662-1
Nikkaji: J3.020.235J

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 94.9

Physicochemical properties

Melting point: 46 °C · 46°C
Boiling point: 130 °C/16mmHg · 130°C/16mmHg(lit.)
Density: 1.486 g/mL · 1.486 g/mL at 25 °C
refractive index: 20 · n20/D 1.603
Flash point: 110 °C · 110 °C
storage temp.: 2 · 2-8°C
form: Solid
pka: 2.66 · 2.66±0.10(Predicted)
color: White to Orange to Green
InChI: InChI=1S/C7H8BrN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
InChIKey: QTAQWOXSUFGGKH-UHFFFAOYSA-N
SMILES: C1(N)=CC(C)=CC=C1Br
CAS DataBase Reference: 53078 · 53078-85-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06

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 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 29214300
risk_code: 22-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xn
safety_code: 9-26-36/37-60
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
Hazard statements: H312-H315-H319-H331-H335-H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2-Bromo-5-methylbenzenamine is an intermediate for synthesizing new indole anticancer drugs, antihypertensive drug reserpine, triptan drugs for treating migraine, indomethacin for treating rheumatism and rheumatoid arthritis, etc.