2-Bromo-3-nitrobenzoic acid

HCID 68452
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
573-54-6
Standard SMILES
O=C(O)c1cccc([N+](=O)[O-])c1Br
InChIKey
WTDJEGSXLFHZPY-UHFFFAOYSA-N
Molecular formula
C7H4BrNO4
Average molar mass
246.01 g/mol
Monoisotopic mass
244.93237

Names & identifiers

Preferred name
2-Bromo-3-nitrobenzoic acid
IUPAC
2-bromo-3-nitrobenzoic acid
English name
2-Bromo-3-nitrobenzoic acid
Molecular formula
C7H4BrNO4
Molecular weight
246.01

Names & synonyms

2-Bromo-3-nitrobenzoic acid573-54-6Benzoic acid, 2-bromo-3-nitro-EINECS 209-356-3AI3-03712NSC 9006DTXSID00205917RefChem:85685DTXCID30128408209-356-3WTDJEGSXLFHZPY-UHFFFAOYSA-NMFCD00074899
Show more names
TIMTEC-BB SBB0031802-BROMO-3-NITROBENAOIC ACID3-nitro -2-broMo benzoic acid2-Bromo-3-carboxynitrobenzene2-Bromo-3-nitrobenzoic acid,95%2-Bromo-3-nitrobenzoic acid 95%2-Bromo-3-nitrobenzoic Acid >2-Bromo-3-nitrobenzoic acid, 90%
2-bromo-3-nitro-benzoic acidNSC9006NSC-9006BBL000668STK365754CS-W002315HY-W002315AC-3915

Database identifiers

CAS
573-54-6
PubChem CID
68452
DTXSID
DTXSID00205917
EC Number
209-356-3
Nikkaji
J94.982E

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
83.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
184 · 184-186 °C (lit.)
Boiling point
337.7 · 337.7±32.0 °C(Predicted)
Density
1.892 · 1.892±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
solubility
Dichloromethane (Very Slightly), DMSO (Slightly)
form
Solid

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationBenzoic acid, 2-bromo-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Regulatory information

Regulatory InformationBenzoic acid, 2-bromo-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29163990
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses2-Bromo-3-nitrobenzoic acid is used in preparation of 3-substituted 5-nitroisocoumarins1 and 2-bromo-3-nitrobenzaldehyde.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Suzhou Victorypharm Co.,Ltd.+86-13916956214 · [email protected]

Related reactions

34 records
New reaction record

Compound notes

Loading…