Basic information
- Standard SMILES
O=C(O)Cc1ccccc1C(=O)O- InChIKey
ZHQLTKAVLJKSKR-UHFFFAOYSA-N- Molecular formula
- C9H8O4
- Average molar mass
- 180.16 g/mol
- Monoisotopic mass
- 180.04225874
Names & identifiers
- Preferred name
- Homophthalic acid
- IUPAC
- 2-(carboxymethyl)benzoic acid
- English name
- Homophthalic acid
- Molecular formula
- C9H8O4
- Molecular weight
- 180.16
Names & synonyms
Homophthalic acid89-51-02-(Carboxymethyl)benzoic acidBenzeneacetic acid, 2-carboxy-2-Carboxybenzeneacetic acid(2-Carboxyphenyl)acetic acid3GE2MUV5GVNSC-15185DTXSID4058990RefChem:146759DTXCID8048658201-913-9
Show more names
AKOS AUF2059O-carboxylic acidHomoPhthalicAcidOrRARECHEM AL BO 1086HOMOPHTHALIC DIACIDHomophthalicAcid>Homophthalic acid,98%
2-Carboxyphenylacetic acid(o-Carboxymethyl)benzoic acidMFCD00004326o-Toluic acid, alpha-carboxy-homopthalic acidToluene-alpha,2-dicarboxylic acid2-(2-Carboxyphenyl)acetic acidSMR000035334
Database identifiers
- CAS
89-51-0- PubChem CID
- 66643
- DTXSID
DTXSID4058990- ChEMBL
CHEMBL1229545- UNII
- 3GE2MUV5GV
- EC Number
- 201-913-9
- Nikkaji
- J4.304D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 212
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 178 · 178-182 °C (lit.)
- Boiling point
- 389.5 · 389.5±17.0 °C(Predicted)
- Density
- 1.392 · 1.392±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Dimethylformamide
- pka
- 3.72 · 3.72±0.36(Predicted)
- form
- Powder
- color
- Off-white to light yellow or pale green
- Water Solubility
- 12 g/L · 12 g/L (20 ºC)
- BRN
- 1872069 · 1872069
- InChI
- InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
- InChIKey
- ZHQLTKAVLJKSKR-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC=C1C(O)=O
- CAS DataBase Reference
- 89 · 89-51-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 GE2MUV5GV · 3GE2MUV5GV
- EPA Substance Registry System
- 2 · Benzeneacetic acid, 2-carboxy- (89-51-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-37/39-26-36/37/39-27
- WGK Germany
- 3 · 3
- RTECS
- 1575590 · CY1575590
- TSCA
- TSCA listed
- HS Code
- 29173990 · 29173990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 8 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY1575590
- hs_code
- 29173990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26-36/37/39-27
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, 2-carboxy-: ACTIVE
Applications
UsesA remainder phthalic acid.
Usesantidepressant
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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上海泰矶林实业有限公司02150630626 17717886015 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
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上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
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学研惠（武汉）科技有限公司15727060112 · [email protected]
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四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
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HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
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上海有朋化工有限公司021-69005955 13701776567 · [email protected]
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上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
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上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
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湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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Related reactions
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