CAS 7745-91-7 Benzenamine, 3-bromo-4-methyl- (HCID 82187)

Names & identifiers

Preferred name: Benzenamine, 3-bromo-4-methyl-
IUPAC: 3-bromo-4-methylaniline
English name: 3-Bromo-4-methylaniline
Molecular formula: C7H8BrN
Molecular weight: 186.05

Names & synonyms

3-Bromo-4-methylaniline7745-91-73-Bromo-p-toluidineBenzenamine, 3-bromo-4-methyl-p-Toluidine, 3-bromo-3-Bromo-1,4-toluidineEINECS 231-807-8NSC 139873BRN 1562057GRXMMIBZRMKADT-UHFFFAOYSA-DTXSID002281614-12-00-01991 (Beilstein Handbook Reference)

Show more names

NOLA-0013-bromo-p-toluidin3-BROMO-PARA-TOLUIDINE4-AMINO-2-BROMOTOLUENE2-bromo-4-aminotoluene

RefChem:561718DTXCID20150652Benzenamine, 3-bromo-4-methyl-(9CI)231-807-8InChI=1/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H33-Bromo-4-methyl-phenylamineMFCD001341763-bromo-4-methylphenylamine

Database identifiers

CAS: 7745-91-7
PubChem CID: 82187
DTXSID: DTXSID00228161
EC Number: 231-807-8
Nikkaji: J48.072J

Properties

Computed structural properties

XLogP: 1.5
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

Physicochemical properties

Melting point: 27 · 27-30 °C (lit.)
Boiling point: 254 · 254-257 °C (lit.)
Density: 1.47 · 1.4700 (rough estimate)
refractive index: 1.611 · 1.611-1.613
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO, Methanol
pka: 3.96 · 3.96±0.10(Predicted)
form: Liquid After Melting
color: Clear yellow to red-brown
Water Solubility: Insoluble in water.
BRN: 1562057 · 1562057
InChI: 1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
InChIKey: GRXMMIBZRMKADT-UHFFFAOYSA-N
SMILES: Cc1ccc(N)cc1Br
CAS DataBase Reference: 7745 · 7745-91-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 3 · Benzenamine, 3-bromo-4-methyl-(7745-91-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P310-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Hazard Codes: T
Risk Statements: 25 · 25-36/37/38
Safety Statements: 26 · 26-45-37/39-28A
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 4375000 · XU4375000
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29214300 · 29214300
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Inactive
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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
rtecs: XU4375000
ridadr: UN 2811 6.1/PG 3
hs_code: 29214300
risk_code: 25-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
hazard_note: Toxic
safety_code: 26-45-37/39-28A
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H301-H315-H319-H335
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)
REACH Registrations: Inactive
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P310-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-Bromo-4-methylaniline is used in the synthesis of 1,7-dihalo Trgers base isomers. It is suitable for use to investigate the reactions of distonic 4-(N,N,N-trimethylammonium)-2-methylphenyl and 5-(N,N,N-trimethylammonium)-2-methylphenyl radical cations with O2 by ion-trap mass spectrometry.

Uses3-Bromo-4-methylaniline may be used in the synthesis of 1,7-dihalo Trger′s base isomers. It is suitable for use to investigate the reactions of distonic 4-(N,N,N-trimethylammonium)-2-methylphenyl and 5-(N,N,N-trimethylammonium)-2-methylphenyl radical cations with O2 by ion-trap mass spectrometry.

Upstream & downstream products

Downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

Related reactions

82 records

New reaction record

HRID 6907As reactantuspto-grants-2006_08

HRID 29819As reactantuspto-grants-2008_09

HRID 103591As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 109828As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 187170As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 197627As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 198621As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 221922As reactantuspto-grants-2012_06

Compound notes

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Basic information