Basic information
- CAS
591-19-5- Standard SMILES
Nc1cccc(Br)c1- InChIKey
DHYHYLGCQVVLOQ-UHFFFAOYSA-N- Molecular formula
- C6H6BrN
- Average molar mass
- 172.02 g/mol
- Monoisotopic mass
- 170.96836129
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Bromoaniline
- IUPAC
- 3-bromoaniline
- English name
- 3-Bromoaniline
- Molecular formula
- C6H6BrN
- Molecular weight
- 172.02
Names & synonyms
3-BROMOANILINE591-19-5m-BromoanilineBenzenamine, 3-bromo-3-Bromobenzenaminem-AminobromobenzeneAniline, m-bromo-5Y2DRA8MJWNSC-10298DTXSID4060448RefChem:499293DTXCID9042540
Show more names
3-BROMO-PHENYLAMINE3BBANSC 102983-BromoaniL3-Brooanilinem-bromo-anilin3-Bromoanilines
209-704-43-bromo aniline3-BromophenylamineAniline, 3-bromo-3-bromo-anilineMFCD00007757Erlotinib Impurity 42EN300-19061
Database identifiers
- CAS
591-19-5- PubChem CID
- 11562
- DTXSID
DTXSID4060448- UNII
- 5Y2DRA8MJW
- EC Number
- 209-704-4
- Nikkaji
- J94.913B
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.9
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Amines, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.1
Vapor Pressure0.04 [mmHg]
Physical DescriptionClear light yellow liquid; mp = 15-18 deg C; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 16.8 °C · 16.8 °C
- Boiling point
- 251 °C · 251 °C(lit.)
- Density
- 1.58 g/mL · 1.58 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.625(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform (Sparingly), Ethyl Acetate, Methanol (Slightly)
- form
- Powder
- pka
- 3.58 · 3.58(at 25℃)
- Specific Gravity
- 1.58 · 1.580
- color
- White to beige
- Water Solubility
- insoluble
- BRN
- 742028 · 742028
- Dielectric constant
- 13 · 13.0(19℃)
- Stability
- Hygroscopic
- InChI
- 1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
- InChIKey
- DHYHYLGCQVVLOQ-UHFFFAOYSA-N
- SMILES
- Nc1cccc(Br)c1
- CAS DataBase Reference
- 591 · 591-19-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 Y2DRA8MJW · 5Y2DRA8MJW
- NIST Chemistry Reference
- 3 · 3-BrC6H4NH2(591-19-5)
- EPA Substance Registry System
- m-Bromoaniline (591-19-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H412
- Precautionary statements
- 501 · P501-P273-P270-P261-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,Xi,Xn
- Risk Statements
- 23 · 23/24/25-33-38-36/37/38-20/21/22-21/22
- Safety Statements
- 28 · 28-36/37/39-45-26
- RIDADR
- 2810 · UN 2810 6.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 9855300 · CX9855300
- F
- 8 · 8-10-23
- Hazard Note
- Harmful/Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29214210 · 29214210
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT RE 2
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (91.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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
Regulatory Information
Chemical: Benzenamine, 3-bromo-
3-Bromoaniline: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LDLo (rat) = 140 mg/kg; [RTECS] A skin and strong eye irritant; May induce methemoglobinemia; May cause liver and kidney injury; Harmful by ingestion and skin absorption; [Sigma-Aldrich MSDS] See 3-Chloroaniline.
Hazard Classes and CategoriesAcute Tox. 4 (91.8%)
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Safety data
- F
- 8-10-23
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CX9855300
- ridadr
- UN 2810 6.1/PG 2
- hs_code
- 29214210
- risk_code
- 23/24/25-33-38-36/37/38-20/21/22-21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T,Xi,Xn
- hazard_note
- Harmful/Irritant
- safety_code
- 28-36/37/39-45-26
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H302+H312+H332-H315-H319-H412
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT RE 2
- Precautionary statements
- P501-P273-P270-P261-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 3-bromo-: ACTIVE
Applications
Uses3-Bromoaniline is used in the synthesis of amino substituted quinazoline.
General DescriptionThe in vitro nephrotoxic potential of 3-bromoaniline was studied.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
609 records
Compound notes
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