3-Amino-4-Bromobenzoic Acid

HCID 3418752

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2840-29-1
Standard SMILES: Nc1cc(C(=O)O)ccc1Br
InChIKey: TZFJADFQEBASQU-UHFFFAOYSA-N
Molecular formula: C7H6BrNO2
Average molar mass: 216.03 g/mol
Monoisotopic mass: 214.95819053

Names & identifiers

Preferred name: 3-Amino-4-Bromobenzoic Acid
IUPAC: 3-amino-4-bromobenzoic acid
English name: 3-Amino-4-bromobenzoic acid
Molecular formula: C7H6BrNO2
Molecular weight: 216.03

Names & synonyms

3-amino-4-bromobenzoic acid2840-29-1DTXSID00392316RefChem:92893DTXCID10343177628-501-5MFCD005791063-amino-4-bromo-benzoic AcidBenzoic acid, 3-amino-4-bromo-SCHEMBL30314823-Amino-4-bromobenzoic acid, 97%STL376149

Show more names

3-Amino-4-bromobenzoic Acid >3-Amino-4-bromobenzoic acid 97%3-Amino-4-bromobenzoic acid, 97%,3-Amino-4-bromobenzoic acid USP/EP/BP

AC-4794SY009233EN300-1202643-Amino-4-bromobenzoicacid4-Brom-3-aminobenzoesaureCHEMBL4890430SCHEMBL29940911ALBB-026895

Database identifiers

CAS: 2840-29-1
PubChem CID: 3418752
DTXSID: DTXSID00392316
ChEMBL: CHEMBL4890430
EC Number: 628-501-5
Nikkaji: J26.949B

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 226 · 226-230 °C
Boiling point: 371 · 371.0±32.0 °C(Predicted)
Density: 1.793 · 1.793±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystalline
pka: 4.13 · 4.13±0.10(Predicted)
color: White to Light yellow to Light orange
Major Application: peptide synthesis
InChI: 1S/C7H6BrNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey: TZFJADFQEBASQU-UHFFFAOYSA-N
SMILES: Nc1cc(ccc1Br)C(O)=O
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 301 · P301+P310+P330-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36/37
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
HS Code: 29224999 · 29224999
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
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 · 4 items

Danger

H301 (95.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.2%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 29224999
risk_code: 22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn
safety_code: 26-36/37
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H301-H315-H319-H335
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 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P301+P310+P330-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-Amino-4-bromobenzoic acid is a benzoic acid derivative used in peptide synthesis. The use of 3-Amino-4-bromobenzoic acid as a raw material can be used in the preparation of Ansamitocin Libraries.