Basic information
- Standard SMILES
Cc1cc(N)ccc1Br- InChIKey
MMEGELSFOYDPQW-UHFFFAOYSA-N- Molecular formula
- C7H8BrN
- Average molar mass
- 186.05 g/mol
- Monoisotopic mass
- 184.98401136
Names & identifiers
- Preferred name
- 4-Bromo-3-methylaniline
- IUPAC
- 4-bromo-3-methylaniline
- English name
- 4-Bromo-3-methylaniline
- Molecular formula
- C7H8BrN
- Molecular weight
- 186.05
Names & synonyms
4-BROMO-3-METHYLANILINE4-Bromo-m-toluidineBenzenamine, 4-bromo-3-methyl-3-Methyl-4-bromoaniline4-Bromo-3-methylbenzenamineDTXSID10219383m-Toluidine, 4-bromo-EINECS 230-056-3MMEGELSFOYDPQW-UHFFFAOYSA-RefChem:98130DTXCID30141874230-056-3
Show more names
AKOS BBS-000036544-Bromo-3-methylanil4-Bromo-3-methylaniline 98%5-AMINO-2-BROMOTOLUENE 95%
InChI=1/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3MMEGELSFOYDPQW-UHFFFAOYSA-N6933-10-45-Amino-2-bromotoluene4-bromo-3-methyl-phenylamineMFCD000078284-bromo-3-methyl-anilineF2190-0485
Database identifiers
- CAS
6933-10-4- PubChem CID
- 23359
- DTXSID
DTXSID10219383- EC Number
- 230-056-3
- Nikkaji
- J149.819C
Properties
Computed structural properties
- XLogP
- 2.9
- 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 PropertiesNuclear quadrupole resonance spectroscopy
LogP2.53
Physicochemical properties
- Melting point
- 80 · 80-82 °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
- 239 · 239-241°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Powder
- pka
- 4.02 · 4.02±0.10(Predicted)
- color
- Off-white to beige to light brown
- BRN
- 2689600 · 2689600
- InChI
- InChI=1S/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3
- InChIKey
- MMEGELSFOYDPQW-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(Br)C(C)=C1
- CAS DataBase Reference
- 6933 · 6933-10-4(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · Benzenamine, 4-bromo-3-methyl-(6933-10-4)
- 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
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- 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
- Hazard Note
- Harmful/Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 2921420090 · 2921420090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
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 9 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN2811
- hs_code
- 2921420090
- risk_code
- 20/21/22-36/37/38-33
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-37/39-24/25
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses4-Bromo-3-methylaniline was used in the preparation of 1-(4-bromo-3-methylphenyl)pyrrolidin-2-one.
Upstream & downstream products
Upstream raw materials
Downstream products
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