Basic information
- CAS
583-75-5- Standard SMILES
Cc1cc(Br)ccc1N- InChIKey
PCHYYOCUCGCSBU-UHFFFAOYSA-N- Molecular formula
- C7H8BrN
- Average molar mass
- 186.05 g/mol
- Monoisotopic mass
- 184.98401136
Names & identifiers
- Preferred name
- 4-Bromo-2-methylaniline
- IUPAC
- 4-bromo-2-methylaniline
- English name
- 4-Bromo-2-methylaniline
- Molecular formula
- C7H8BrN
- Molecular weight
- 186.05
Names & synonyms
4-Bromo-2-methylaniline583-75-5Benzenamine, 4-bromo-2-methyl-EINECS 209-519-94-Bromo-2-methyl anilineNSC 7093BRN 0636521AI3-00490DTXSID6060399PCHYYOCUCGCSBU-UHFFFAOYSA-4-12-00-01804 (Beilstein Handbook Reference)RefChem:98092
Show more names
4-Bromo-2-methyl-phenylamineAKOS BBS-000043454-bromo-o-toluidinMethyl-4-bromoaniline
DTXCID6042365InChI=1/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3PCHYYOCUCGCSBU-UHFFFAOYSA-N2-Amino-5-bromotoluene4-Bromo-o-toluidine2-Methyl-4-bromoanilineo-TOLUIDINE, 4-BROMO-4-bromo-2-methylbenzenamine
Database identifiers
- CAS
583-75-5- PubChem CID
- 11423
- DTXSID
DTXSID6060399- UNII
- VMA73XX2XU
- EC Number
- 209-519-9
- Nikkaji
- J85.079I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 94.9
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 57 · 57-59 °C(lit.)
- Boiling point
- 240 °C · 240 °C(lit.)
- Density
- 1.47 · 1.4700 (rough estimate)
- refractive index
- 1.619 · 1.6190 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 3.75 · 3.75±0.10(Predicted)
- form
- powder to crystal
- color
- White to Light red to Green
- BRN
- 636521 · 636521
- InChI
- InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
- InChIKey
- PCHYYOCUCGCSBU-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(Br)C=C1C
- CAS DataBase Reference
- 583 · 583-75-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 4 · Benzenamine, 4-bromo-2-methyl-(583-75-5)
- EPA Substance Registry System
- 4 · Benzenamine, 4-bromo-2-methyl- (583-75-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-33
- Safety Statements
- 26 · 26-37/39-24/25
- RIDADR
- 2811 · UN2811
- WGK Germany
- 3 · 3
- RTECS
- 4250000 · XU4250000
- Hazard Note
- Harmful
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29214200 · 29214200
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (91.8%): 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 49 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 (91.8%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XU4250000
- ridadr
- UN2811
- hs_code
- 29214200
- risk_code
- 20/21/22-36/37/38-33
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 26-37/39-24/25
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 4-bromo-2-methyl-: ACTIVE
Applications
Uses4-Bromo-2-methylaniline was used in the preparation of 4-Bromo-2-methylphenol.
Upstream & downstream products
Downstream products
Suppliers100 total
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Related reactions
149 records
Compound notes
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